4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide

C30H34N4O3 — CID 72753695

IUPAC4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
SMILESO=C(C=CC(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCN1CCCC1
InChIInChI=1S/C30H34N4O3/c35-29(31-19-22-34-20-7-8-21-34)18-15-26(23-24-9-3-1-4-10-24)33-30(36)32-25-13-16-28(17-14-25)37-27-11-5-2-6-12-27/h1-6,9-18,26H,7-8,19-23H2,(H,31,35)(H2,32,33,36)
InChIKeyIGZBSZXXWRYTTD-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.98
Rot. Bonds11

About 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide

4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide (PubChem CID 72753695) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide.

Molecular Properties

Compound Name4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
PubChem CID72753695
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
SMILESO=C(C=CC(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCN1CCCC1
InChIInChI=1S/C30H34N4O3/c35-29(31-19-22-34-20-7-8-21-34)18-15-26(23-24-9-3-1-4-10-24)33-30(36)32-25-13-16-28(17-14-25)37-27-11-5-2-6-12-27/h1-6,9-18,26H,7-8,19-23H2,(H,31,35)(H2,32,33,36)
InChIKeyIGZBSZXXWRYTTD-UHFFFAOYSA-N
XLogP4.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The IUPAC name of 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide (CID 72753695) is 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide.
What is the SMILES notation for 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The canonical SMILES for 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide is O=C(C=CC(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCN1CCCC1.
What is the InChIKey of 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The InChIKey is IGZBSZXXWRYTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c35-29(31-19-22-34-20-7-8-21-34)18-15-26(23-24-9-3-1-4-10-24)33-30(36)32-25-13-16-28(17-14-25)37-27-11-5-2-6-12-27/h1-6,9-18,26H,7-8,19-23H2,(H,31,35)(H2,32,33,36).
What are the key properties of 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide is sourced from PubChem (CID 72753695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).