N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide

C27H27N3O3 — CID 55736389

IUPACN-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(C=Cc1cccc(OCc2ccccc2)c1)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C27H27N3O3/c31-26(28-24-13-4-5-14-25(24)29-27(32)30-17-6-7-18-30)16-15-21-11-8-12-23(19-21)33-20-22-9-2-1-3-10-22/h1-5,8-16,19H,6-7,17-18,20H2,(H,28,31)(H,29,32)
InChIKeySVYLJEYTLMNJNJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.55
Rot. Bonds7

About N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide

N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55736389) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
PubChem CID55736389
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(C=Cc1cccc(OCc2ccccc2)c1)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C27H27N3O3/c31-26(28-24-13-4-5-14-25(24)29-27(32)30-17-6-7-18-30)16-15-21-11-8-12-23(19-21)33-20-22-9-2-1-3-10-22/h1-5,8-16,19H,6-7,17-18,20H2,(H,28,31)(H,29,32)
InChIKeySVYLJEYTLMNJNJ-UHFFFAOYSA-N
XLogP5.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 72688755
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 84559178
(E)-3-(3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 35053594
4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 32515361
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864061
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 86941346

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide (CID 55736389) is N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide is O=C(C=Cc1cccc(OCc2ccccc2)c1)Nc1ccccc1NC(=O)N1CCCC1.
What is the InChIKey of N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is SVYLJEYTLMNJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-26(28-24-13-4-5-14-25(24)29-27(32)30-17-6-7-18-30)16-15-21-11-8-12-23(19-21)33-20-22-9-2-1-3-10-22/h1-5,8-16,19H,6-7,17-18,20H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55736389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).