[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C18H29ClN2O3 — CID 122155424

IUPAC[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCc1cccc(C(=O)N(C)C)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(2)8-15(11-19)10-17(21)23-12-14-6-5-7-16(9-14)18(22)20(3)4;/h5-7,9,13,15H,8,10-12,19H2,1-4H3;1H/t15-;/m0./s1
InChIKeyYJNFXTRMWMMJPF-RSAXXLAASA-N
MW356.89 g/mol
LogP2.86
Rot. Bonds8

About [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122155424) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122155424
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCc1cccc(C(=O)N(C)C)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(2)8-15(11-19)10-17(21)23-12-14-6-5-7-16(9-14)18(22)20(3)4;/h5-7,9,13,15H,8,10-12,19H2,1-4H3;1H/t15-;/m0./s1
InChIKeyYJNFXTRMWMMJPF-RSAXXLAASA-N
XLogP2.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-(propan-2-yloxymethyl)benzamide
CID 140929179
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 82824340
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N,N-dimethylbenzamide;hydrochloride
CID 119287449
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
3-(2-aminoethyl)-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 62592093
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
3-(2-amino-2-sulfanylideneethyl)-N,N-dimethylbenzamide
CID 82179287
N,N-dimethyl-3-(4-methylpentan-2-ylamino)benzamide
CID 43725466
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122155424) is [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OCc1cccc(C(=O)N(C)C)c1.Cl.
What is the InChIKey of [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is YJNFXTRMWMMJPF-RSAXXLAASA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-13(2)8-15(11-19)10-17(21)23-12-14-6-5-7-16(9-14)18(22)20(3)4;/h5-7,9,13,15H,8,10-12,19H2,1-4H3;1H/t15-;/m0./s1.
What are the key properties of [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122155424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).