N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide

C33H42BrN3O4 — CID 5107442

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide
SMILESCCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C33H42BrN3O4/c1-5-24(2)36(33(39)32-29(40-3)14-9-15-30(32)41-4)23-31(38)37(27-11-7-6-8-12-27)22-28-13-10-20-35(28)21-25-16-18-26(34)19-17-25/h9-10,13-20,24,27H,5-8,11-12,21-23H2,1-4H3
InChIKeyBGNYVSXQNYDQQC-UHFFFAOYSA-N
MW624.62 g/mol
LogP6.92
Rot. Bonds12

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide (PubChem CID 5107442) has the molecular formula C33H42BrN3O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide
PubChem CID5107442
Molecular FormulaC33H42BrN3O4
Molecular Weight624.62 g/mol
Exact Mass623.24
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide
SMILESCCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C33H42BrN3O4/c1-5-24(2)36(33(39)32-29(40-3)14-9-15-30(32)41-4)23-31(38)37(27-11-7-6-8-12-27)22-28-13-10-20-35(28)21-25-16-18-26(34)19-17-25/h9-10,13-20,24,27H,5-8,11-12,21-23H2,1-4H3
InChIKeyBGNYVSXQNYDQQC-UHFFFAOYSA-N
XLogP6.92
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
CID 3981232
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 4013000
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxybenzamide
CID 4004357
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
CID 5128200
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3605647
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 42763555
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyloctanamide
CID 42763553
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyldecanamide
CID 5181693
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide (CID 5107442) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide?
The InChIKey is BGNYVSXQNYDQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN3O4/c1-5-24(2)36(33(39)32-29(40-3)14-9-15-30(32)41-4)23-31(38)37(27-11-7-6-8-12-27)22-28-13-10-20-35(28)21-25-16-18-26(34)19-17-25/h9-10,13-20,24,27H,5-8,11-12,21-23H2,1-4H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide has a molecular weight of 624.62 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide is sourced from PubChem (CID 5107442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).