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

C22H25N3O3 — CID 55864061

IUPACN-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cccc(C=CC(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H25N3O3/c1-28-20-9-5-6-17(15-20)10-11-21(26)23-16-18-7-4-8-19(14-18)24-22(27)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,26)(H,24,27)
InChIKeyFPLQUSVDJQBUEB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.65
Rot. Bonds6

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

N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55864061) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID55864061
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cccc(C=CC(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H25N3O3/c1-28-20-9-5-6-17(15-20)10-11-21(26)23-16-18-7-4-8-19(14-18)24-22(27)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,26)(H,24,27)
InChIKeyFPLQUSVDJQBUEB-UHFFFAOYSA-N
XLogP3.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.65
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

(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918615
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
N-[3-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060202
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535477

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 55864061) is N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide is COc1cccc(C=CC(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FPLQUSVDJQBUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-20-9-5-6-17(15-20)10-11-21(26)23-16-18-7-4-8-19(14-18)24-22(27)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55864061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).