(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide

C20H19ClN2O2 — CID 174084176

IUPAC(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide
SMILESC#CC=C1/C(=C\C)N(C(=O)C=C)CC1C(=O)N(C)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c1-5-9-16-17(13-23(18(16)6-2)19(24)7-3)20(25)22(4)15-11-8-10-14(21)12-15/h1,6-12,17H,3,13H2,2,4H3/b16-9?,18-6+
InChIKeyVHTGUPJKCZQHQI-LLDPFPNHSA-N
MW354.84 g/mol
LogP3.41
Rot. Bonds3

About (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide

(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide (PubChem CID 174084176) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide
PubChem CID174084176
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide
SMILESC#CC=C1/C(=C\C)N(C(=O)C=C)CC1C(=O)N(C)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c1-5-9-16-17(13-23(18(16)6-2)19(24)7-3)20(25)22(4)15-11-8-10-14(21)12-15/h1,6-12,17H,3,13H2,2,4H3/b16-9?,18-6+
InChIKeyVHTGUPJKCZQHQI-LLDPFPNHSA-N
XLogP3.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412944
3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
CID 69175008
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854278
1-(3-chlorophenyl)-3-[(1R)-1-cyanoethyl]-1-methylurea
CID 125478630
propyl N-(3-chlorophenyl)-N-methylcarbamate
CID 174449903
N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420536
1-[2-(3-chlorophenyl)ethyl]-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113185824
3-chloro-N,N-bis(prop-2-ynyl)aniline
CID 5001996
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 4818731
N-(3-chlorophenyl)-N-(2,2-difluoroethyl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 75468522
1-(3-chloro-4-fluorophenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17225348

Frequently Asked Questions

What is the IUPAC name of (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide?
The IUPAC name of (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide (CID 174084176) is (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide is C#CC=C1/C(=C\C)N(C(=O)C=C)CC1C(=O)N(C)c1cccc(Cl)c1.
What is the InChIKey of (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide?
The InChIKey is VHTGUPJKCZQHQI-LLDPFPNHSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-5-9-16-17(13-23(18(16)6-2)19(24)7-3)20(25)22(4)15-11-8-10-14(21)12-15/h1,6-12,17H,3,13H2,2,4H3/b16-9?,18-6+.
What are the key properties of (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide?
(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 174084176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).