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

C22H38ClN3O2 — CID 120554576

IUPACN-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCNCC1C.Cl
InChIInChI=1S/C22H37N3O2.ClH/c1-13(2)19(20(26)24-18-4-5-23-12-14(18)3)25-21(27)22-9-15-6-16(10-22)8-17(7-15)11-22;/h13-19,23H,4-12H2,1-3H3,(H,24,26)(H,25,27);1H
InChIKeyUPAVOUJPQHVEFB-UHFFFAOYSA-N
MW412.02 g/mol
LogP2.88
Rot. Bonds5

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

N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (PubChem CID 120554576) has the molecular formula C22H38ClN3O2 and a molecular weight of 412.02 g/mol. Its IUPAC name is N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
PubChem CID120554576
Molecular FormulaC22H38ClN3O2
Molecular Weight412.02 g/mol
Exact Mass411.27
IUPAC NameN-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCNCC1C.Cl
InChIInChI=1S/C22H37N3O2.ClH/c1-13(2)19(20(26)24-18-4-5-23-12-14(18)3)25-21(27)22-9-15-6-16(10-22)8-17(7-15)11-22;/h13-19,23H,4-12H2,1-3H3,(H,24,26)(H,25,27);1H
InChIKeyUPAVOUJPQHVEFB-UHFFFAOYSA-N
XLogP2.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

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
1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea
CID 79872877
3,5-dimethyl-N-(3-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120555000
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
N-[(3R,4R)-3-hydroxypiperidin-4-yl]adamantane-1-carboxamide
CID 122566890
2-(azepan-1-yl)-N-(3-methylpiperidin-4-yl)propanamide;dihydrochloride
CID 120557148
2-acetamido-2-cyclopentyl-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120556382
N-(3-methylpiperidin-4-yl)-2-prop-2-enylpent-4-enamide;hydrochloride
CID 120553440
N-[1-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 78808872
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride (CID 120554576) is N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCNCC1C.Cl.
What is the InChIKey of N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is UPAVOUJPQHVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.ClH/c1-13(2)19(20(26)24-18-4-5-23-12-14(18)3)25-21(27)22-9-15-6-16(10-22)8-17(7-15)11-22;/h13-19,23H,4-12H2,1-3H3,(H,24,26)(H,25,27);1H.
What are the key properties of N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride?
N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120554576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).