(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride

C18H29ClN2O — CID 119323091

IUPAC(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride
SMILESCc1ccccc1C(NC(=O)[C@H](C)N)C1CCCC(C)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-12-7-6-9-15(11-12)17(20-18(21)14(3)19)16-10-5-4-8-13(16)2;/h4-5,8,10,12,14-15,17H,6-7,9,11,19H2,1-3H3,(H,20,21);1H/t12?,14-,15?,17?;/m0./s1
InChIKeyMQTIPXLSGNLORQ-PCHPIWKJSA-N
MW324.90 g/mol
LogP3.75
Rot. Bonds4

About (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride

(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride (PubChem CID 119323091) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride
PubChem CID119323091
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride
SMILESCc1ccccc1C(NC(=O)[C@H](C)N)C1CCCC(C)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-12-7-6-9-15(11-12)17(20-18(21)14(3)19)16-10-5-4-8-13(16)2;/h4-5,8,10,12,14-15,17H,6-7,9,11,19H2,1-3H3,(H,20,21);1H/t12?,14-,15?,17?;/m0./s1
InChIKeyMQTIPXLSGNLORQ-PCHPIWKJSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride (CID 119323091) is (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride is Cc1ccccc1C(NC(=O)[C@H](C)N)C1CCCC(C)C1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride?
The InChIKey is MQTIPXLSGNLORQ-PCHPIWKJSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-12-7-6-9-15(11-12)17(20-18(21)14(3)19)16-10-5-4-8-13(16)2;/h4-5,8,10,12,14-15,17H,6-7,9,11,19H2,1-3H3,(H,20,21);1H/t12?,14-,15?,17?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride?
(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 119323091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).