benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C23H31N3O4 — CID 11144121

IUPACbenzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-17(2)15-21(26-23(28)30-16-18-7-5-4-6-8-18)22(27)25-14-13-24-19-9-11-20(29-3)12-10-19/h4-12,17,21,24H,13-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyFABDEVCIFFZYAX-NRFANRHFSA-N
MW413.52 g/mol
LogP3.56
Rot. Bonds11

About benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11144121) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11144121
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namebenzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-17(2)15-21(26-23(28)30-16-18-7-5-4-6-8-18)22(27)25-14-13-24-19-9-11-20(29-3)12-10-19/h4-12,17,21,24H,13-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyFABDEVCIFFZYAX-NRFANRHFSA-N
XLogP3.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sembragiline
CID 10246762
N-[4-(benzyloxy)phenyl]glycinamide
CID 22690393
1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
4-amino-N-[4-(benzyloxy)phenyl]butanamide
CID 22692237
(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
CID 24768560
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 4880035
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-N-[(2S)-1-[(4-methoxyphenyl)amino]propan-2-yl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648358
(2S)-N-[(2R)-1-[(4-methoxyphenyl)amino]propan-2-yl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648359
Arylaminoethyl carbamate, 11
CID 23648373

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11144121) is benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FABDEVCIFFZYAX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17(2)15-21(26-23(28)30-16-18-7-5-4-6-8-18)22(27)25-14-13-24-19-9-11-20(29-3)12-10-19/h4-12,17,21,24H,13-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11144121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).