6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one

C45H54N4O4 — CID 157257146

IUPAC6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCCc1ccccc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1.O=c1[nH]c2ccc(C3CCC(NCCCc4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H28N2O2.C22H26N2O2/c1-25(15-5-8-17-6-3-2-4-7-17)20-12-9-18(10-13-20)19-11-14-21-22(16-19)27-23(26)24-21;25-22-24-20-13-10-18(15-21(20)26-22)17-8-11-19(12-9-17)23-14-4-7-16-5-2-1-3-6-16/h2-4,6-7,11,14,16,18,20H,5,8-10,12-13,15H2,1H3,(H,24,26);1-3,5-6,10,13,15,17,19,23H,4,7-9,11-12,14H2,(H,24,25)
InChIKeyAXAFDZAKTAVSGF-UHFFFAOYSA-N
MW714.95 g/mol
LogP9.08
Rot. Bonds12

About 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one

6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one (PubChem CID 157257146) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one
PubChem CID157257146
Molecular FormulaC45H54N4O4
Molecular Weight714.95 g/mol
Exact Mass714.41
IUPAC Name6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCCc1ccccc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1.O=c1[nH]c2ccc(C3CCC(NCCCc4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H28N2O2.C22H26N2O2/c1-25(15-5-8-17-6-3-2-4-7-17)20-12-9-18(10-13-20)19-11-14-21-22(16-19)27-23(26)24-21;25-22-24-20-13-10-18(15-21(20)26-22)17-8-11-19(12-9-17)23-14-4-7-16-5-2-1-3-6-16/h2-4,6-7,11,14,16,18,20H,5,8-10,12-13,15H2,1H3,(H,24,26);1-3,5-6,10,13,15,17,19,23H,4,7-9,11-12,14H2,(H,24,25)
InChIKeyAXAFDZAKTAVSGF-UHFFFAOYSA-N
XLogP9.08
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one 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

6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792
6-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-3H-benzooxazol-2-one
CID 10808906
US10226452, Example 23
CID 118513793
US10226452, Example 24
CID 118513805
6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 465488
6-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-3H-benzooxazol-2-one
CID 10832383
7-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315407
6-cyclohexyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155523592
6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155535217
2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide
CID 155536852
6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155538592
6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155542863

Frequently Asked Questions

What is the IUPAC name of 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one (CID 157257146) is 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one is CN(CCCc1ccccc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1.O=c1[nH]c2ccc(C3CCC(NCCCc4ccccc4)CC3)cc2o1.
What is the InChIKey of 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AXAFDZAKTAVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C22H26N2O2/c1-25(15-5-8-17-6-3-2-4-7-17)20-12-9-18(10-13-20)19-11-14-21-22(16-19)27-23(26)24-21;25-22-24-20-13-10-18(15-21(20)26-22)17-8-11-19(12-9-17)23-14-4-7-16-5-2-1-3-6-16/h2-4,6-7,11,14,16,18,20H,5,8-10,12-13,15H2,1H3,(H,24,26);1-3,5-6,10,13,15,17,19,23H,4,7-9,11-12,14H2,(H,24,25).
What are the key properties of 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one?
6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 714.95 g/mol, XLogP of 9.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[methyl(3-phenylpropyl)amino]cyclohexyl]-3H-1,3-benzoxazol-2-one;6-[4-(3-phenylpropylamino)cyclohexyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 157257146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).