N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide

C53H62BrN5O6 — CID 160507993

IUPACN-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(-c3cccnc3)c2)cc1OC.COc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H33N3O3.C24H29BrN2O3/c1-34-27-13-12-23(17-28(27)35-2)29(33)32(20-26-9-5-15-31(26)19-21-10-11-21)25-8-3-6-22(16-25)24-7-4-14-30-18-24;1-29-22-11-10-18(13-23(22)30-2)24(28)27(20-6-3-5-19(25)14-20)16-21-7-4-12-26(21)15-17-8-9-17/h3-4,6-8,12-14,16-18,21,26H,5,9-11,15,19-20H2,1-2H3;3,5-6,10-11,13-14,17,21H,4,7-9,12,15-16H2,1-2H3
InChIKeyQSQZITLXKYFIRV-UHFFFAOYSA-N
MW945.01 g/mol
LogP10.27
Rot. Bonds17

About N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide

N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide (PubChem CID 160507993) has the molecular formula C53H62BrN5O6 and a molecular weight of 945.01 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide
PubChem CID160507993
Molecular FormulaC53H62BrN5O6
Molecular Weight945.01 g/mol
Exact Mass943.39
IUPAC NameN-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(-c3cccnc3)c2)cc1OC.COc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H33N3O3.C24H29BrN2O3/c1-34-27-13-12-23(17-28(27)35-2)29(33)32(20-26-9-5-15-31(26)19-21-10-11-21)25-8-3-6-22(16-25)24-7-4-14-30-18-24;1-29-22-11-10-18(13-23(22)30-2)24(28)27(20-6-3-5-19(25)14-20)16-21-7-4-12-26(21)15-17-8-9-17/h3-4,6-8,12-14,16-18,21,26H,5,9-11,15,19-20H2,1-2H3;3,5-6,10-11,13-14,17,21H,4,7-9,12,15-16H2,1-2H3
InChIKeyQSQZITLXKYFIRV-UHFFFAOYSA-N
XLogP10.27
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.01
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide with MolForge

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Related Compounds

1-(cyclohexylmethyl)pyrrolidine;4-(difluoromethoxy)-3-methoxy-N-methyl-N-(3-phenylphenyl)benzamide
CID 143210654
1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
CID 44667951
N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 69175482
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 55583180
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 71211976
N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 59772990
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-4-methoxy-N-methylbenzamide
CID 79672225
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide?
The IUPAC name of N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide (CID 160507993) is N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide?
The canonical SMILES for N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide is COc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(-c3cccnc3)c2)cc1OC.COc1ccc(C(=O)N(CC2CCCN2CC2CC2)c2cccc(Br)c2)cc1OC.
What is the InChIKey of N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide?
The InChIKey is QSQZITLXKYFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C24H29BrN2O3/c1-34-27-13-12-23(17-28(27)35-2)29(33)32(20-26-9-5-15-31(26)19-21-10-11-21)25-8-3-6-22(16-25)24-7-4-14-30-18-24;1-29-22-11-10-18(13-23(22)30-2)24(28)27(20-6-3-5-19(25)14-20)16-21-7-4-12-26(21)15-17-8-9-17/h3-4,6-8,12-14,16-18,21,26H,5,9-11,15,19-20H2,1-2H3;3,5-6,10-11,13-14,17,21H,4,7-9,12,15-16H2,1-2H3.
What are the key properties of N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide?
N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide has a molecular weight of 945.01 g/mol, XLogP of 10.27, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxybenzamide;N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-(3-pyridin-3-ylphenyl)benzamide is sourced from PubChem (CID 160507993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).