N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

C23H25ClN2O — CID 3322535

IUPACN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H25ClN2O/c1-3-18(2)26(23(27)20-10-5-4-6-11-20)17-22-13-8-14-25(22)16-19-9-7-12-21(24)15-19/h4-15,18H,3,16-17H2,1-2H3
InChIKeyMCDFTMFZYKHUFH-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.63
Rot. Bonds7

About N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 3322535) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID3322535
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H25ClN2O/c1-3-18(2)26(23(27)20-10-5-4-6-11-20)17-22-13-8-14-25(22)16-19-9-7-12-21(24)15-19/h4-15,18H,3,16-17H2,1-2H3
InChIKeyMCDFTMFZYKHUFH-UHFFFAOYSA-N
XLogP5.63
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
CID 3884504
N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
CID 42764473
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
CID 42764416
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 3322535) is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide is CCC(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is MCDFTMFZYKHUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-3-18(2)26(23(27)20-10-5-4-6-11-20)17-22-13-8-14-25(22)16-19-9-7-12-21(24)15-19/h4-15,18H,3,16-17H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 380.92 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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]benzamide is sourced from PubChem (CID 3322535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).