N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide

C21H22N2O3 — CID 143434241

IUPACN-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)NC2CC2)c1)=C(/C)OC)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-13(15-7-5-4-6-8-15)19(14(2)26-3)20(24)16-11-18(22-12-16)21(25)23-17-9-10-17/h4-8,11-12,17,22H,1,9-10H2,2-3H3,(H,23,25)/b19-14+
InChIKeyPHVJNWLWEDNSNX-XMHGGMMESA-N
MW350.42 g/mol
LogP3.72
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide

N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide (PubChem CID 143434241) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
PubChem CID143434241
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)NC2CC2)c1)=C(/C)OC)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-13(15-7-5-4-6-8-15)19(14(2)26-3)20(24)16-11-18(22-12-16)21(25)23-17-9-10-17/h4-8,11-12,17,22H,1,9-10H2,2-3H3,(H,23,25)/b19-14+
InChIKeyPHVJNWLWEDNSNX-XMHGGMMESA-N
XLogP3.72
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one
CID 143434226
4-acetyl-N-(4-hydroxycyclohexyl)-1H-pyrrole-2-carboxamide
CID 43392898
(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
CID 143434097
N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
CID 143434175
N-cyclopropyl-3-[(4E)-4-[1-(4-fluorophenyl)ethenyl]-5-hydroxyhexa-2,4-dien-3-yl]-1H-indole-6-carboxamide
CID 143437224
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
CID 24616454
4-amino-N-(4-methylcyclohexyl)-1H-pyrrole-2-carboxamide
CID 43642104
4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide
CID 135850657
N-(1-benzylpiperidin-4-yl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 127254911
N-(1-acetylpiperidin-4-yl)-4-(2-chloro-6-fluorobenzoyl)-1H-pyrrole-2-carboxamide
CID 118958964
N-cyclopropyl-3-methoxybenzamide
CID 900156
4-(2-ethyl-6-fluorobenzoyl)-N-piperidin-4-yl-1H-pyrrole-2-carboxamide
CID 118959101

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide (CID 143434241) is N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide is C=C(/C(C(=O)c1c[nH]c(C(=O)NC2CC2)c1)=C(/C)OC)c1ccccc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PHVJNWLWEDNSNX-XMHGGMMESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(15-7-5-4-6-8-15)19(14(2)26-3)20(24)16-11-18(22-12-16)21(25)23-17-9-10-17/h4-8,11-12,17,22H,1,9-10H2,2-3H3,(H,23,25)/b19-14+.
What are the key properties of N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 143434241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).