benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride

C23H35Cl2N3O3 — CID 140980454

IUPACbenzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride
SMILESCCCCOc1ccccc1CC(CNCCN)NC(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3.2ClH/c1-2-3-15-28-22-12-8-7-11-20(22)16-21(17-25-14-13-24)26-23(27)29-18-19-9-5-4-6-10-19;;/h4-12,21,25H,2-3,13-18,24H2,1H3,(H,26,27);2*1H
InChIKeyOZJWPSKMXNOGLY-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.09
Rot. Bonds13

About benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride

benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride (PubChem CID 140980454) has the molecular formula C23H35Cl2N3O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride
PubChem CID140980454
Molecular FormulaC23H35Cl2N3O3
Molecular Weight472.46 g/mol
Exact Mass471.21
IUPAC Namebenzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride
SMILESCCCCOc1ccccc1CC(CNCCN)NC(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3.2ClH/c1-2-3-15-28-22-12-8-7-11-20(22)16-21(17-25-14-13-24)26-23(27)29-18-19-9-5-4-6-10-19;;/h4-12,21,25H,2-3,13-18,24H2,1H3,(H,26,27);2*1H
InChIKeyOZJWPSKMXNOGLY-UHFFFAOYSA-N
XLogP4.09
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.09
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-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
CID 19030069
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
CID 173400606
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
CID 175236929
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride?
The IUPAC name of benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride (CID 140980454) is benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride.
What is the SMILES notation for benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride?
The canonical SMILES for benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride is CCCCOc1ccccc1CC(CNCCN)NC(=O)OCc1ccccc1.Cl.Cl.
What is the InChIKey of benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride?
The InChIKey is OZJWPSKMXNOGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.2ClH/c1-2-3-15-28-22-12-8-7-11-20(22)16-21(17-25-14-13-24)26-23(27)29-18-19-9-5-4-6-10-19;;/h4-12,21,25H,2-3,13-18,24H2,1H3,(H,26,27);2*1H.
What are the key properties of benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride?
benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride has a molecular weight of 472.46 g/mol, XLogP of 4.09, 13 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-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 140980454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).