2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid

C13H19N3O4 — CID 151534176

IUPAC2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
SMILESNCCN(CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-6-8-16(13(18)19)9-7-15-12(17)20-10-11-4-2-1-3-5-11/h1-5H,6-10,14H2,(H,15,17)(H,18,19)
InChIKeyPXCPIXFDTAQFQT-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.85
Rot. Bonds7

About 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid

2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid (PubChem CID 151534176) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid.

Molecular Properties

Compound Name2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
PubChem CID151534176
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
SMILESNCCN(CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-6-8-16(13(18)19)9-7-15-12(17)20-10-11-4-2-1-3-5-11/h1-5H,6-10,14H2,(H,15,17)(H,18,19)
InChIKeyPXCPIXFDTAQFQT-UHFFFAOYSA-N
XLogP0.85
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-(2-aminoethyl)-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]carbamate
CID 170591204
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid?
The IUPAC name of 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid (CID 151534176) is 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid.
What is the SMILES notation for 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid?
The canonical SMILES for 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid is NCCN(CCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid?
The InChIKey is PXCPIXFDTAQFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-6-8-16(13(18)19)9-7-15-12(17)20-10-11-4-2-1-3-5-11/h1-5H,6-10,14H2,(H,15,17)(H,18,19).
What are the key properties of 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid?
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid has a molecular weight of 281.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid is sourced from PubChem (CID 151534176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).