(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

C27H31N3O2 — CID 6255006

IUPAC(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H31N3O2/c1-3-18-29(26(31)17-16-23-11-6-4-7-12-23)22-27(32)30(20-24-13-8-5-9-14-24)21-25-15-10-19-28(25)2/h4-17,19H,3,18,20-22H2,1-2H3/b17-16+
InChIKeyLDLSUTHTIGDHJA-WUKNDPDISA-N
MW429.56 g/mol
LogP4.51
Rot. Bonds10

About (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 6255006) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
PubChem CID6255006
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H31N3O2/c1-3-18-29(26(31)17-16-23-11-6-4-7-12-23)22-27(32)30(20-24-13-8-5-9-14-24)21-25-15-10-19-28(25)2/h4-17,19H,3,18,20-22H2,1-2H3/b17-16+
InChIKeyLDLSUTHTIGDHJA-WUKNDPDISA-N
XLogP4.51
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide
CID 3947047
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 4608074
N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 42777082
(E)-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 42767862
(E)-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
CID 6079423
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3325206
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 4580452
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3284665

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?
The IUPAC name of (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 6255006) is (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?
The InChIKey is LDLSUTHTIGDHJA-WUKNDPDISA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-18-29(26(31)17-16-23-11-6-4-7-12-23)22-27(32)30(20-24-13-8-5-9-14-24)21-25-15-10-19-28(25)2/h4-17,19H,3,18,20-22H2,1-2H3/b17-16+.
What are the key properties of (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?
(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 429.56 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 6255006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).