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

C28H32N4O2 — CID 143047127

IUPAC(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCNCCCNC(=O)/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-29-19-8-20-30-27(33)18-17-26(21-22-9-4-2-5-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-6-3-7-12-23/h2-7,9-18,26,29H,8,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+
InChIKeyKDMQLKWVOMQETP-ISLYRVAYSA-N
MW456.59 g/mol
LogP4.37
Rot. Bonds11

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

(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (PubChem CID 143047127) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
PubChem CID143047127
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCNCCCNC(=O)/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-29-19-8-20-30-27(33)18-17-26(21-22-9-4-2-5-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-6-3-7-12-23/h2-7,9-18,26,29H,8,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+
InChIKeyKDMQLKWVOMQETP-ISLYRVAYSA-N
XLogP4.37
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.37
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The IUPAC name of (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (CID 143047127) is (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.
What is the SMILES notation for (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The canonical SMILES for (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is CNCCCNC(=O)/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The InChIKey is KDMQLKWVOMQETP-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-29-19-8-20-30-27(33)18-17-26(21-22-9-4-2-5-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-6-3-7-12-23/h2-7,9-18,26,29H,8,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+.
What are the key properties of (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is sourced from PubChem (CID 143047127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).