N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide

C29H37N3O2 — CID 4317444

IUPACN-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC
InChIInChI=1S/C29H37N3O2/c1-5-7-20-31(21-27-14-11-19-30(27)4)28(33)22-32(23(3)6-2)29(34)26-17-15-25(16-18-26)24-12-9-8-10-13-24/h8-19,23H,5-7,20-22H2,1-4H3
InChIKeyHELWSPICYHNECT-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.76
Rot. Bonds11

About N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide

N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 4317444) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
PubChem CID4317444
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC
InChIInChI=1S/C29H37N3O2/c1-5-7-20-31(21-27-14-11-19-30(27)4)28(33)22-32(23(3)6-2)29(34)26-17-15-25(16-18-26)24-12-9-8-10-13-24/h8-19,23H,5-7,20-22H2,1-4H3
InChIKeyHELWSPICYHNECT-UHFFFAOYSA-N
XLogP5.76
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 3579328
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767446
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7397232
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 5206596
2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7286478
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 5106811
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 3283389
N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3361341
N-butan-2-yl-4-ethyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 42767731
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7216163
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 3664975
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 3502612

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide (CID 4317444) is N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide is CCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is HELWSPICYHNECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-5-7-20-31(21-27-14-11-19-30(27)4)28(33)22-32(23(3)6-2)29(34)26-17-15-25(16-18-26)24-12-9-8-10-13-24/h8-19,23H,5-7,20-22H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide?
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 459.63 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 4317444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).