N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride

C16H22ClN3O3 — CID 119568491

IUPACN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyPCTLCFZTJUOZJS-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.83
Rot. Bonds3

About N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride (PubChem CID 119568491) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
PubChem CID119568491
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyPCTLCFZTJUOZJS-UHFFFAOYSA-N
XLogP1.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-[3-fluoro-4-(morpholin-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)-4-oxo-4H-chromene-2-carboxamide
CID 23533308
ethyl 3-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetyl]amino}benzoate
CID 20881628
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 10832895
N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 18649737
N-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 44457584
2-{2-[(3-methylphenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamide
CID 2994220
4-Cyclopentylcarbamoylmethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid tert-butylamide
CID 3222894
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-N-phenylbenzamide
CID 4875106
N-(3-ethoxypropyl)-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetamide
CID 5307731
N-{2-[Bis(2-methylpropyl)amino]ethyl}-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-YL)acetamide
CID 5309445
6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 11783846
N-Cyclopentyl-4-{[(2Z)-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide
CID 16195587

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride (CID 119568491) is N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride is CC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The InChIKey is PCTLCFZTJUOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride is sourced from PubChem (CID 119568491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).