2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol

C31H38N4O3 — CID 177379652

IUPAC2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol
SMILESCc1c(OCCCN2CCC(N)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIInChI=1S/C31H38N4O3/c1-22-27(7-3-8-29(22)37-18-4-14-35-15-11-26(32)12-16-35)24-9-10-28-30(20-24)38-31(34-28)25-6-2-5-23(19-25)21-33-13-17-36/h2-3,5-10,19-20,26,33,36H,4,11-18,21,32H2,1H3
InChIKeyQRWUNSAXMWFWJE-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.74
Rot. Bonds11

About 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol

2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol (PubChem CID 177379652) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol
PubChem CID177379652
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol
SMILESCc1c(OCCCN2CCC(N)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIInChI=1S/C31H38N4O3/c1-22-27(7-3-8-29(22)37-18-4-14-35-15-11-26(32)12-16-35)24-9-10-28-30(20-24)38-31(34-28)25-6-2-5-23(19-25)21-33-13-17-36/h2-3,5-10,19-20,26,33,36H,4,11-18,21,32H2,1H3
InChIKeyQRWUNSAXMWFWJE-UHFFFAOYSA-N
XLogP4.74
TPSA96.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid
CID 177379649
2-[[3-(7-methyl-6-phenyl-1,3-benzoxazol-2-yl)phenyl]methylamino]ethanol
CID 177379626
[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 146311874
2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol
CID 146339376
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
CID 72946936
3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
CID 134318071
methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
CID 155464095
2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol
CID 175193523
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
CID 70897183
4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid
CID 155464137
2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
CID 134240504
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine
CID 45256469

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol (CID 177379652) is 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol is Cc1c(OCCCN2CCC(N)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1.
What is the InChIKey of 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol?
The InChIKey is QRWUNSAXMWFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22-27(7-3-8-29(22)37-18-4-14-35-15-11-26(32)12-16-35)24-9-10-28-30(20-24)38-31(34-28)25-6-2-5-23(19-25)21-33-13-17-36/h2-3,5-10,19-20,26,33,36H,4,11-18,21,32H2,1H3.
What are the key properties of 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol?
2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol has a molecular weight of 514.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-[3-[3-(4-aminopiperidin-1-yl)propoxy]-2-methylphenyl]-1,3-benzoxazol-2-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 177379652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).