[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C29H32N4O4 — CID 87210667

IUPAC[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=Cc1cccc(CNC(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N4O4/c34-21-23-8-6-7-22(19-23)20-31-28(35)30-15-18-33-16-13-25(14-17-33)37-29(36)32-27-12-5-4-11-26(27)24-9-2-1-3-10-24/h1-12,19,21,25H,13-18,20H2,(H,32,36)(H2,30,31,35)
InChIKeyGBEKENPQEWJCKC-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.68
Rot. Bonds9

About [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87210667) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID87210667
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=Cc1cccc(CNC(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N4O4/c34-21-23-8-6-7-22(19-23)20-31-28(35)30-15-18-33-16-13-25(14-17-33)37-29(36)32-27-12-5-4-11-26(27)24-9-2-1-3-10-24/h1-12,19,21,25H,13-18,20H2,(H,32,36)(H2,30,31,35)
InChIKeyGBEKENPQEWJCKC-UHFFFAOYSA-N
XLogP4.68
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296060
[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68779421
[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997796
[1-[2-[[5-[(2-hydroxyethylamino)methyl]furan-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66755742
[1-[2-[[3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968056
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610609
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756251
[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853753

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87210667) is [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=Cc1cccc(CNC(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.
What is the InChIKey of [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is GBEKENPQEWJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c34-21-23-8-6-7-22(19-23)20-31-28(35)30-15-18-33-16-13-25(14-17-33)37-29(36)32-27-12-5-4-11-26(27)24-9-2-1-3-10-24/h1-12,19,21,25H,13-18,20H2,(H,32,36)(H2,30,31,35).
What are the key properties of [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 500.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87210667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).