N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride

C21H36ClN3O3 — CID 120944419

IUPACN-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C21H35N3O3.ClH/c1-12(2)18(19(26)23-10-16-9-22-11-17(16)25)24-20(27)21-6-13-3-14(7-21)5-15(4-13)8-21;/h12-18,22,25H,3-11H2,1-2H3,(H,23,26)(H,24,27);1H
InChIKeyHPAOYJBNMDZXNK-UHFFFAOYSA-N
MW413.99 g/mol
LogP1.46
Rot. Bonds6

About N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride

N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (PubChem CID 120944419) has the molecular formula C21H36ClN3O3 and a molecular weight of 413.99 g/mol. Its IUPAC name is N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
PubChem CID120944419
Molecular FormulaC21H36ClN3O3
Molecular Weight413.99 g/mol
Exact Mass413.24
IUPAC NameN-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C21H35N3O3.ClH/c1-12(2)18(19(26)23-10-16-9-22-11-17(16)25)24-20(27)21-6-13-3-14(7-21)5-15(4-13)8-21;/h12-18,22,25H,3-11H2,1-2H3,(H,23,26)(H,24,27);1H
InChIKeyHPAOYJBNMDZXNK-UHFFFAOYSA-N
XLogP1.46
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120943433
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120944367
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312
N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120554576
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (CID 120944419) is N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is HPAOYJBNMDZXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.ClH/c1-12(2)18(19(26)23-10-16-9-22-11-17(16)25)24-20(27)21-6-13-3-14(7-21)5-15(4-13)8-21;/h12-18,22,25H,3-11H2,1-2H3,(H,23,26)(H,24,27);1H.
What are the key properties of N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 413.99 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120944419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).