benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate

C21H28N4O3 — CID 11383535

IUPACbenzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate
SMILESCC(C)CN(N)CC(=O)N(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-17(2)13-24(22)15-20(26)25(14-18-9-5-3-6-10-18)23-21(27)28-16-19-11-7-4-8-12-19/h3-12,17H,13-16,22H2,1-2H3,(H,23,27)
InChIKeyVAKBYQIDYROMKV-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.69
Rot. Bonds8

About benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate

benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate (PubChem CID 11383535) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate
PubChem CID11383535
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namebenzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate
SMILESCC(C)CN(N)CC(=O)N(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-17(2)13-24(22)15-20(26)25(14-18-9-5-3-6-10-18)23-21(27)28-16-19-11-7-4-8-12-19/h3-12,17H,13-16,22H2,1-2H3,(H,23,27)
InChIKeyVAKBYQIDYROMKV-UHFFFAOYSA-N
XLogP2.69
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
tert-butyl N-[[2-[benzyl(methylamino)amino]-2-oxoethyl]-(2-methylpropyl)amino]carbamate
CID 142216016
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(N-phenylanilino)carbamate
CID 71360694
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate?
The IUPAC name of benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate (CID 11383535) is benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate.
What is the SMILES notation for benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate?
The canonical SMILES for benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate is CC(C)CN(N)CC(=O)N(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate?
The InChIKey is VAKBYQIDYROMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-17(2)13-24(22)15-20(26)25(14-18-9-5-3-6-10-18)23-21(27)28-16-19-11-7-4-8-12-19/h3-12,17H,13-16,22H2,1-2H3,(H,23,27).
What are the key properties of benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate?
benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate has a molecular weight of 384.48 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[amino(2-methylpropyl)amino]acetyl]-benzylamino]carbamate is sourced from PubChem (CID 11383535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).