3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide

C16H21N3O3 — CID 22078532

IUPAC3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide
SMILESCOc1c(C(C)=O)cc(C(=O)N=C(N)N)cc1C1CCCC1
InChIInChI=1S/C16H21N3O3/c1-9(20)12-7-11(15(21)19-16(17)18)8-13(14(12)22-2)10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3,(H4,17,18,19,21)
InChIKeyXMXIBTGBRHSPQK-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.97
Rot. Bonds4

About 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide

3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide (PubChem CID 22078532) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide.

Molecular Properties

Compound Name3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide
PubChem CID22078532
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide
SMILESCOc1c(C(C)=O)cc(C(=O)N=C(N)N)cc1C1CCCC1
InChIInChI=1S/C16H21N3O3/c1-9(20)12-7-11(15(21)19-16(17)18)8-13(14(12)22-2)10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3,(H4,17,18,19,21)
InChIKeyXMXIBTGBRHSPQK-UHFFFAOYSA-N
XLogP1.97
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentyl-4-methoxyphenyl)ethanone
CID 84683848
3-cyclohexyl-5-ethyl-4-methoxybenzoic acid
CID 21199331
3-amino-1-(3-chloro-5-cyclopentyl-4-methoxyphenyl)propan-1-one
CID 117452638
4-cyclohexyl-N-(diaminomethylidene)benzamide;hydrochloride
CID 67605015
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
CID 22078535
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22077764
2,4-dicyclohexyl-3-methoxybenzamide;hydrochloride
CID 162099557
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
CID 22076632
N-(diaminomethylidene)-1,4-dimethoxynaphthalene-2-carboxamide
CID 15940938
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide?
The IUPAC name of 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide (CID 22078532) is 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide.
What is the SMILES notation for 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide?
The canonical SMILES for 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide is COc1c(C(C)=O)cc(C(=O)N=C(N)N)cc1C1CCCC1.
What is the InChIKey of 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide?
The InChIKey is XMXIBTGBRHSPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9(20)12-7-11(15(21)19-16(17)18)8-13(14(12)22-2)10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3,(H4,17,18,19,21).
What are the key properties of 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide?
3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide has a molecular weight of 303.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide is sourced from PubChem (CID 22078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).