N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H34N4O2 — CID 3284665

IUPACN-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H34N4O2/c1-5-15-30(27(33)28-25-14-13-21(2)17-22(25)3)20-26(32)31(18-23-10-7-6-8-11-23)19-24-12-9-16-29(24)4/h6-14,16-17H,5,15,18-20H2,1-4H3,(H,28,33)
InChIKeyFONLYUCTGXWDNK-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.11
Rot. Bonds9

About N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3284665) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3284665
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H34N4O2/c1-5-15-30(27(33)28-25-14-13-21(2)17-22(25)3)20-26(32)31(18-23-10-7-6-8-11-23)19-24-12-9-16-29(24)4/h6-14,16-17H,5,15,18-20H2,1-4H3,(H,28,33)
InChIKeyFONLYUCTGXWDNK-UHFFFAOYSA-N
XLogP5.11
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3933042
2-[(2,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3606939
N-butyl-2-[(2,4-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4558488
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N-cyclopropyl-2-[(2-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3887367
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767512
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5142066
(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6255006
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
2-[(3,4-dimethylphenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3562437

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3284665) is N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is FONLYUCTGXWDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-5-15-30(27(33)28-25-14-13-21(2)17-22(25)3)20-26(32)31(18-23-10-7-6-8-11-23)19-24-12-9-16-29(24)4/h6-14,16-17H,5,15,18-20H2,1-4H3,(H,28,33).
What are the key properties of N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3284665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).