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

C22H27N3O2 — CID 139558703

IUPAC(E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-3-7-16-24-25-22(27)20-13-10-19(11-14-20)17-23-21(26)15-12-18-8-5-4-6-9-18/h4-6,8-15,24H,2-3,7,16-17H2,1H3,(H,23,26)(H,25,27)/b15-12+
InChIKeyBQTCOFJJIMMRQO-NTCAYCPXSA-N
MW365.48 g/mol
LogP3.44
Rot. Bonds10

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

(E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 139558703) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
PubChem CID139558703
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-3-7-16-24-25-22(27)20-13-10-19(11-14-20)17-23-21(26)15-12-18-8-5-4-6-9-18/h4-6,8-15,24H,2-3,7,16-17H2,1H3,(H,23,26)(H,25,27)/b15-12+
InChIKeyBQTCOFJJIMMRQO-NTCAYCPXSA-N
XLogP3.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide (CID 139558703) is (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide is CCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is BQTCOFJJIMMRQO-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-3-7-16-24-25-22(27)20-13-10-19(11-14-20)17-23-21(26)15-12-18-8-5-4-6-9-18/h4-6,8-15,24H,2-3,7,16-17H2,1H3,(H,23,26)(H,25,27)/b15-12+.
What are the key properties of (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 365.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(pentylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 139558703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).