benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate

C23H30N2O4 — CID 154253182

IUPACbenzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate
SMILESCCCNCCCC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-14-24-15-6-9-22(27)21(16-18-10-12-20(26)13-11-18)25-23(28)29-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21,24,26H,2,6,9,14-17H2,1H3,(H,25,28)
InChIKeyJUMKCJULVLUWNT-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.58
Rot. Bonds12

About benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate

benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate (PubChem CID 154253182) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate
PubChem CID154253182
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate
SMILESCCCNCCCC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-14-24-15-6-9-22(27)21(16-18-10-12-20(26)13-11-18)25-23(28)29-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21,24,26H,2,6,9,14-17H2,1H3,(H,25,28)
InChIKeyJUMKCJULVLUWNT-UHFFFAOYSA-N
XLogP3.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate
CID 101092540
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate (CID 154253182) is benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate is CCCNCCCC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate?
The InChIKey is JUMKCJULVLUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-2-14-24-15-6-9-22(27)21(16-18-10-12-20(26)13-11-18)25-23(28)29-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21,24,26H,2,6,9,14-17H2,1H3,(H,25,28).
What are the key properties of benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate?
benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-hydroxyphenyl)-3-oxo-6-(propylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 154253182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).