[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate

C17H18ClN2O2- — CID 3764164

IUPAC[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C([O-])=C1C=CC=C1
InChIInChI=1S/C17H19ClN2O2/c1-17(2,3)20(16(22)13-6-4-5-7-13)19-15(21)12-8-10-14(18)11-9-12/h4-11,22H,1-3H3,(H,19,21)/p-1
InChIKeyNZXRTTNNRMJSSV-UHFFFAOYSA-M
MW317.80 g/mol
LogP2.78
Rot. Bonds3

About [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate

[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate (PubChem CID 3764164) has the molecular formula C17H18ClN2O2- and a molecular weight of 317.80 g/mol. Its IUPAC name is [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate.

Molecular Properties

Compound Name[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
PubChem CID3764164
Molecular FormulaC17H18ClN2O2-
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C([O-])=C1C=CC=C1
InChIInChI=1S/C17H19ClN2O2/c1-17(2,3)20(16(22)13-6-4-5-7-13)19-15(21)12-8-10-14(18)11-9-12/h4-11,22H,1-3H3,(H,19,21)/p-1
InChIKeyNZXRTTNNRMJSSV-UHFFFAOYSA-M
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 14626547
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
N'-tert-butyl-4-chloro-N'-heptanoylbenzohydrazide
CID 67921777
N-tert-butyl-N',4-dichlorobenzohydrazide
CID 57207833
N-tert-butyl-2,5-dichloro-N'-(4-trimethylsilylbenzoyl)benzohydrazide
CID 67913113
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea
CID 140969444
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 140969445
N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide
CID 67922174

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?
The IUPAC name of [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate (CID 3764164) is [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate.
What is the SMILES notation for [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?
The canonical SMILES for [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C([O-])=C1C=CC=C1.
What is the InChIKey of [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?
The InChIKey is NZXRTTNNRMJSSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19ClN2O2/c1-17(2,3)20(16(22)13-6-4-5-7-13)19-15(21)12-8-10-14(18)11-9-12/h4-11,22H,1-3H3,(H,19,21)/p-1.
What are the key properties of [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?
[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate has a molecular weight of 317.80 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate is sourced from PubChem (CID 3764164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).