(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide

C31H38N4O2 — CID 11214170

IUPAC(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCCN(CC)CCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-3-35(4-2)23-11-22-32-30(36)21-20-29(24-25-12-7-5-8-13-25)34-31(37)33-28-18-16-27(17-19-28)26-14-9-6-10-15-26/h5-10,12-21,29H,3-4,11,22-24H2,1-2H3,(H,32,36)(H2,33,34,37)/b21-20+/t29-/m1/s1
InChIKeyMANUGNXYGMXSRG-ILUFSXPBSA-N
MW498.67 g/mol
LogP5.49
Rot. Bonds13

About (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide

(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (PubChem CID 11214170) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
PubChem CID11214170
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCCN(CC)CCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-3-35(4-2)23-11-22-32-30(36)21-20-29(24-25-12-7-5-8-13-25)34-31(37)33-28-18-16-27(17-19-28)26-14-9-6-10-15-26/h5-10,12-21,29H,3-4,11,22-24H2,1-2H3,(H,32,36)(H2,33,34,37)/b21-20+/t29-/m1/s1
InChIKeyMANUGNXYGMXSRG-ILUFSXPBSA-N
XLogP5.49
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.49
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'}

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Related Compounds

(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 143047127
(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 71199240
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enoate
CID 69430531
(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 70338444
(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 11271401
2-amino-N-[3-(diethylamino)propyl]-3-phenylpropanamide
CID 24696027
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243
N-[3-(diethylamino)propyl]-N'-(4-ethylphenyl)oxamide
CID 108522284
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The IUPAC name of (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (CID 11214170) is (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.
What is the SMILES notation for (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The canonical SMILES for (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is CCN(CC)CCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The InChIKey is MANUGNXYGMXSRG-ILUFSXPBSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-3-35(4-2)23-11-22-32-30(36)21-20-29(24-25-12-7-5-8-13-25)34-31(37)33-28-18-16-27(17-19-28)26-14-9-6-10-15-26/h5-10,12-21,29H,3-4,11,22-24H2,1-2H3,(H,32,36)(H2,33,34,37)/b21-20+/t29-/m1/s1.
What are the key properties of (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide has a molecular weight of 498.67 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is sourced from PubChem (CID 11214170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).