N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide

C25H29ClN2O3 — CID 3884504

IUPACN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
SMILESCCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C25H29ClN2O3/c1-5-18(2)28(25(29)24-22(30-3)12-7-13-23(24)31-4)17-21-11-8-14-27(21)16-19-9-6-10-20(26)15-19/h6-15,18H,5,16-17H2,1-4H3
InChIKeyNBIVWHLNIDUACW-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.65
Rot. Bonds9

About N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide

N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide (PubChem CID 3884504) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
PubChem CID3884504
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
SMILESCCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C25H29ClN2O3/c1-5-18(2)28(25(29)24-22(30-3)12-7-13-23(24)31-4)17-21-11-8-14-27(21)16-19-9-6-10-20(26)15-19/h6-15,18H,5,16-17H2,1-4H3
InChIKeyNBIVWHLNIDUACW-UHFFFAOYSA-N
XLogP5.65
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
CID 3546086
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
CID 42764473
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
CID 42764416
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide
CID 5107442

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide (CID 3884504) is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide is CCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide?
The InChIKey is NBIVWHLNIDUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-5-18(2)28(25(29)24-22(30-3)12-7-13-23(24)31-4)17-21-11-8-14-27(21)16-19-9-6-10-20(26)15-19/h6-15,18H,5,16-17H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide?
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide has a molecular weight of 440.97 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 3884504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).