N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride

C21H36ClN3O2 — CID 119617406

IUPACN-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(CN)C1CC1.Cl
InChIInChI=1S/C21H35N3O2.ClH/c1-12(2)18(19(25)23-17(11-22)16-3-4-16)24-20(26)21-8-13-5-14(9-21)7-15(6-13)10-21;/h12-18H,3-11,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyNDEMQSXJPIYSSO-UHFFFAOYSA-N
MW397.99 g/mol
LogP2.62
Rot. Bonds7

About N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride

N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (PubChem CID 119617406) has the molecular formula C21H36ClN3O2 and a molecular weight of 397.99 g/mol. Its IUPAC name is N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
PubChem CID119617406
Molecular FormulaC21H36ClN3O2
Molecular Weight397.99 g/mol
Exact Mass397.25
IUPAC NameN-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(CN)C1CC1.Cl
InChIInChI=1S/C21H35N3O2.ClH/c1-12(2)18(19(25)23-17(11-22)16-3-4-16)24-20(26)21-8-13-5-14(9-21)7-15(6-13)10-21;/h12-18H,3-11,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyNDEMQSXJPIYSSO-UHFFFAOYSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.99
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 119615222
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
CID 22216511
N-(2-amino-1-cyclopropylethyl)-2,3-dimethylbutanamide
CID 65188578
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120944419
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119486976
N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120554576
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
N-(1-aminobutan-2-yl)adamantane-1-carboxamide
CID 63754089

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (CID 119617406) is N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(CN)C1CC1.Cl.
What is the InChIKey of N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is NDEMQSXJPIYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.ClH/c1-12(2)18(19(25)23-17(11-22)16-3-4-16)24-20(26)21-8-13-5-14(9-21)7-15(6-13)10-21;/h12-18H,3-11,22H2,1-2H3,(H,23,25)(H,24,26);1H.
What are the key properties of N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119617406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).