benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride

C22H31ClN2O3 — CID 173088993

IUPACbenzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride
SMILESCC(C)CN(CC(O)CNCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-18(2)15-24(22(26)27-17-20-11-7-4-8-12-20)16-21(25)14-23-13-19-9-5-3-6-10-19;/h3-12,18,21,23,25H,13-17H2,1-2H3;1H
InChIKeyPJOIYBNPXLQQPL-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.85
Rot. Bonds10

About benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride

benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride (PubChem CID 173088993) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride
PubChem CID173088993
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Namebenzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride
SMILESCC(C)CN(CC(O)CNCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-18(2)15-24(22(26)27-17-20-11-7-4-8-12-20)16-21(25)14-23-13-19-9-5-3-6-10-19;/h3-12,18,21,23,25H,13-17H2,1-2H3;1H
InChIKeyPJOIYBNPXLQQPL-UHFFFAOYSA-N
XLogP3.85
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
(2S)-1-(benzylamino)propan-2-ol
CID 964914
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride (CID 173088993) is benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride is CC(C)CN(CC(O)CNCc1ccccc1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride?
The InChIKey is PJOIYBNPXLQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-18(2)15-24(22(26)27-17-20-11-7-4-8-12-20)16-21(25)14-23-13-19-9-5-3-6-10-19;/h3-12,18,21,23,25H,13-17H2,1-2H3;1H.
What are the key properties of benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride?
benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(benzylamino)-2-hydroxypropyl]-N-(2-methylpropyl)carbamate;hydrochloride is sourced from PubChem (CID 173088993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).