N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide

C29H38N2O — CID 7327311

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)N(Cc2cccn2Cc2ccccc2)[C@H](C)CC)cc1
InChIInChI=1S/C29H38N2O/c1-4-6-7-9-13-25-17-19-27(20-18-25)29(32)31(24(3)5-2)23-28-16-12-21-30(28)22-26-14-10-8-11-15-26/h8,10-12,14-21,24H,4-7,9,13,22-23H2,1-3H3/t24-/m1/s1
InChIKeyCZBXRMCOPDWWDR-XMMPIXPASA-N
MW430.64 g/mol
LogP7.10
Rot. Bonds12

About N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide (PubChem CID 7327311) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
PubChem CID7327311
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)N(Cc2cccn2Cc2ccccc2)[C@H](C)CC)cc1
InChIInChI=1S/C29H38N2O/c1-4-6-7-9-13-25-17-19-27(20-18-25)29(32)31(24(3)5-2)23-28-16-12-21-30(28)22-26-14-10-8-11-15-26/h8,10-12,14-21,24H,4-7,9,13,22-23H2,1-3H3/t24-/m1/s1
InChIKeyCZBXRMCOPDWWDR-XMMPIXPASA-N
XLogP7.10
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
CID 4555596
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-[(1-benzylpyrrol-2-yl)methyl]-4-ethyl-N-(3-methylbutan-2-yl)benzamide
CID 42763120
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
CID 42764416
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
CID 42663176
1-benzyl-2-heptylpyrrole
CID 102411152
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide (CID 7327311) is N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N(Cc2cccn2Cc2ccccc2)[C@H](C)CC)cc1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide?
The InChIKey is CZBXRMCOPDWWDR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H38N2O/c1-4-6-7-9-13-25-17-19-27(20-18-25)29(32)31(24(3)5-2)23-28-16-12-21-30(28)22-26-14-10-8-11-15-26/h8,10-12,14-21,24H,4-7,9,13,22-23H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide has a molecular weight of 430.64 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide is sourced from PubChem (CID 7327311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).