methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate

C21H28N2O2 — CID 15781131

IUPACmethyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
SMILESCOC(=O)NC[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-17(2)20(14-22-21(24)25-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyYNAKLBCLAQDHRO-HXUWFJFHSA-N
MW340.47 g/mol
LogP4.07
Rot. Bonds8

About methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate

methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate (PubChem CID 15781131) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
PubChem CID15781131
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Namemethyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
SMILESCOC(=O)NC[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-17(2)20(14-22-21(24)25-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyYNAKLBCLAQDHRO-HXUWFJFHSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
Acetamide, N-(alpha-cyclohexylbenzyl)-2-(diethylamino)-
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methyl N-benzylcarbamate
CID 232620
Benzylcarbamic acid;phenylmethanamine
CID 230053
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]carbamate
CID 18369537
Acetamide, 2-(diethylamino)-N-(diphenylmethyl)-, hydrochloride
CID 3042557
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carbamate
CID 24962988
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid methyl ester
CID 25195291
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate (CID 15781131) is methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate is COC(=O)NC[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate?
The InChIKey is YNAKLBCLAQDHRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-17(2)20(14-22-21(24)25-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,22,24)/t20-/m1/s1.
What are the key properties of methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate?
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate has a molecular weight of 340.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate is sourced from PubChem (CID 15781131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).