9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C21H32ClN3O2 — CID 120987456

IUPAC9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCCCC(=O)Nc1cccc(NC(=O)C2CC3CCCC(C2)C3N)c1C.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-3-6-19(25)23-17-9-5-10-18(13(17)2)24-21(26)16-11-14-7-4-8-15(12-16)20(14)22;/h5,9-10,14-16,20H,3-4,6-8,11-12,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyYYJWOJHTTZQBHB-UHFFFAOYSA-N
MW393.96 g/mol
LogP4.25
Rot. Bonds5

About 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120987456) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120987456
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCCCC(=O)Nc1cccc(NC(=O)C2CC3CCCC(C2)C3N)c1C.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-3-6-19(25)23-17-9-5-10-18(13(17)2)24-21(26)16-11-14-7-4-8-15(12-16)20(14)22;/h5,9-10,14-16,20H,3-4,6-8,11-12,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyYYJWOJHTTZQBHB-UHFFFAOYSA-N
XLogP4.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-amino-N-[3-(butanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986622
N-[3-(butanoylamino)-2-methylphenyl]piperidine-3-carboxamide
CID 119302550
9-amino-N-(3-chloro-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989687
9-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986921
4-[3-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutanoic acid
CID 46761186
9-amino-N-(2,4-dimethylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120983348
(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805809
9-amino-N-(5-ethyl-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120991518
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
9-amino-N-(2-thiophen-2-ylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983116
9-amino-N-(4-methoxy-2-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988721
4-amino-N-[2-methyl-3-(propanoylamino)phenyl]cyclopent-2-ene-1-carboxamide
CID 79208809

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120987456) is 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is CCCC(=O)Nc1cccc(NC(=O)C2CC3CCCC(C2)C3N)c1C.Cl.
What is the InChIKey of 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is YYJWOJHTTZQBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-3-6-19(25)23-17-9-5-10-18(13(17)2)24-21(26)16-11-14-7-4-8-15(12-16)20(14)22;/h5,9-10,14-16,20H,3-4,6-8,11-12,22H2,1-2H3,(H,23,25)(H,24,26);1H.
What are the key properties of 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[3-(butanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120987456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).