(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide

C21H25N3O2 — CID 139575800

IUPAC(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-3-15-23-24-21(26)19-12-9-18(10-13-19)16-22-20(25)14-11-17-7-5-4-6-8-17/h4-14,23H,2-3,15-16H2,1H3,(H,22,25)(H,24,26)/b14-11+
InChIKeyNUJQZBBINFCTIV-SDNWHVSQSA-N
MW351.45 g/mol
LogP3.05
Rot. Bonds9

About (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide

(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 139575800) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide
PubChem CID139575800
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-3-15-23-24-21(26)19-12-9-18(10-13-19)16-22-20(25)14-11-17-7-5-4-6-8-17/h4-14,23H,2-3,15-16H2,1H3,(H,22,25)(H,24,26)/b14-11+
InChIKeyNUJQZBBINFCTIV-SDNWHVSQSA-N
XLogP3.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(heptylamino)carbamoyl]phenyl]methyl]benzamide
CID 139558708
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
N'-butyl-4-methylbenzohydrazide
CID 118418346
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
N'-butyl-4-tert-butylbenzohydrazide
CID 117094788
4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
CID 28688701
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-methyl-4-[3-oxo-3-[[4-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863712
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 46494292

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide (CID 139575800) is (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide is CCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is NUJQZBBINFCTIV-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-3-15-23-24-21(26)19-12-9-18(10-13-19)16-22-20(25)14-11-17-7-5-4-6-8-17/h4-14,23H,2-3,15-16H2,1H3,(H,22,25)(H,24,26)/b14-11+.
What are the key properties of (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 139575800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).