1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea

C17H21ClN4O4 — CID 166413039

IUPAC1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=O)Nc2cc(OC)ccc2Cl)C1
InChIInChI=1S/C17H21ClN4O4/c1-3-15(23)22-8-4-5-11(10-22)16(24)20-21-17(25)19-14-9-12(26-2)6-7-13(14)18/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H,20,24)(H2,19,21,25)
InChIKeyPIRVBGRDQBRGAD-UHFFFAOYSA-N
MW380.83 g/mol
LogP1.93
Rot. Bonds4

About 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea

1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea (PubChem CID 166413039) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
PubChem CID166413039
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=O)Nc2cc(OC)ccc2Cl)C1
InChIInChI=1S/C17H21ClN4O4/c1-3-15(23)22-8-4-5-11(10-22)16(24)20-21-17(25)19-14-9-12(26-2)6-7-13(14)18/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H,20,24)(H2,19,21,25)
InChIKeyPIRVBGRDQBRGAD-UHFFFAOYSA-N
XLogP1.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
N-(2-chloro-5-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443203
N-(2,5-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47986267
(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 94082311
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
(3S)-1-(4-chlorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 26735004
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea
CID 172888242
N-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47987007
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413009
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea (CID 166413039) is 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea is C=CC(=O)N1CCCC(C(=O)NNC(=O)Nc2cc(OC)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea?
The InChIKey is PIRVBGRDQBRGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-3-15(23)22-8-4-5-11(10-22)16(24)20-21-17(25)19-14-9-12(26-2)6-7-13(14)18/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea?
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea has a molecular weight of 380.83 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea is sourced from PubChem (CID 166413039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).