benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate

C20H25N3O4 — CID 59366972

IUPACbenzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESCNC(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O4/c1-21-18(12-22-19(24)26-14-16-8-4-2-5-9-16)13-23-20(25)27-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyPLWOFWSJZDCQFC-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.43
Rot. Bonds9

About benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate

benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate (PubChem CID 59366972) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
PubChem CID59366972
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namebenzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESCNC(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O4/c1-21-18(12-22-19(24)26-14-16-8-4-2-5-9-16)13-23-20(25)27-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyPLWOFWSJZDCQFC-UHFFFAOYSA-N
XLogP2.43
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[(2S)-2-methyl-3-(methylamino)-3-sulfanylidenepropyl]carbamate
CID 118167903
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
CID 102285138
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate (CID 59366972) is benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate is CNC(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is PLWOFWSJZDCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-21-18(12-22-19(24)26-14-16-8-4-2-5-9-16)13-23-20(25)27-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate?
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 371.44 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 59366972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).