benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate

C21H29N3O3 — CID 19030069

IUPACbenzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
SMILESCCOc1ccc(CC(CNCCN)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O3/c1-2-26-20-10-8-17(9-11-20)14-19(15-23-13-12-22)24-21(25)27-16-18-6-4-3-5-7-18/h3-11,19,23H,2,12-16,22H2,1H3,(H,24,25)
InChIKeyJONRIDPCVXLNHZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.47
Rot. Bonds11

About benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate

benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate (PubChem CID 19030069) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
PubChem CID19030069
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namebenzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
SMILESCCOc1ccc(CC(CNCCN)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O3/c1-2-26-20-10-8-17(9-11-20)14-19(15-23-13-12-22)24-21(25)27-16-18-6-4-3-5-7-18/h3-11,19,23H,2,12-16,22H2,1H3,(H,24,25)
InChIKeyJONRIDPCVXLNHZ-UHFFFAOYSA-N
XLogP2.47
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride
CID 140980454
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 176637453
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate (CID 19030069) is benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate is CCOc1ccc(CC(CNCCN)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is JONRIDPCVXLNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-26-20-10-8-17(9-11-20)14-19(15-23-13-12-22)24-21(25)27-16-18-6-4-3-5-7-18/h3-11,19,23H,2,12-16,22H2,1H3,(H,24,25).
What are the key properties of benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate?
benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 19030069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).