ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide

C21H47N3O2 — CID 144997499

IUPACethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide
SMILESCC.CC.CC1CCC(CN)CC1.CNC(C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C9H18N2O2.C8H17N.2C2H6/c1-6(2)8(10-4)9(13)11-5-7(3)12;1-7-2-4-8(6-9)5-3-7;2*1-2/h6,8,10H,5H2,1-4H3,(H,11,13);7-8H,2-6,9H2,1H3;2*1-2H3
InChIKeyYGAKFLIZRXUNMW-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.76
Rot. Bonds6

About ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide

ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide (PubChem CID 144997499) has the molecular formula C21H47N3O2 and a molecular weight of 373.63 g/mol. Its IUPAC name is ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide.

Molecular Properties

Compound Nameethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide
PubChem CID144997499
Molecular FormulaC21H47N3O2
Molecular Weight373.63 g/mol
Exact Mass373.37
IUPAC Nameethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide
SMILESCC.CC.CC1CCC(CN)CC1.CNC(C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C9H18N2O2.C8H17N.2C2H6/c1-6(2)8(10-4)9(13)11-5-7(3)12;1-7-2-4-8(6-9)5-3-7;2*1-2/h6,8,10H,5H2,1-4H3,(H,11,13);7-8H,2-6,9H2,1H3;2*1-2H3
InChIKeyYGAKFLIZRXUNMW-UHFFFAOYSA-N
XLogP3.76
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
N-[1-({2-[butyl(methyl)amino]ethyl}amino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexanecarboxamide
CID 16187659
N-[(3S)-2-oxoazepan-3-yl]-4-pentylcyclohexane-1-carboxamide
CID 11544064
2-(methylamino)-N-[(3S)-5-methyl-2-oxohexan-3-yl]acetamide
CID 59002736
(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide
CID 11744611
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(3-cyclohexylpropylamino)-2-methylpentanamide
CID 44306672
(S)-2-{(S)-2-[2-(3-Cyclohexyl-propylamino)-2-methyl-propionylamino]-pentanoylamino}-4-methyl-pentanoic acid amide
CID 44307119
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)butyramide
CID 52941697
N-(1-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl)-4-methylcyclohexanecarboxamide
CID 3240291
2-ethyl-N-[2-(2-ethylhexanoylamino)propyl]hexanamide
CID 2931883
4-methyl-N-(3-methyl-1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3243893
N-[3-(2-ethylpiperidin-1-yl)propyl]-N~2~-[(4-methylcyclohexyl)carbonyl]isoleucinamide
CID 16187988

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide?
The IUPAC name of ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide (CID 144997499) is ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide.
What is the SMILES notation for ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide?
The canonical SMILES for ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide is CC.CC.CC1CCC(CN)CC1.CNC(C(=O)NCC(C)=O)C(C)C.
What is the InChIKey of ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide?
The InChIKey is YGAKFLIZRXUNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C8H17N.2C2H6/c1-6(2)8(10-4)9(13)11-5-7(3)12;1-7-2-4-8(6-9)5-3-7;2*1-2/h6,8,10H,5H2,1-4H3,(H,11,13);7-8H,2-6,9H2,1H3;2*1-2H3.
What are the key properties of ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide?
ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide has a molecular weight of 373.63 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 144997499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).