N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

C37H45N3O7 — CID 24747892

IUPACN-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CC3CC(c4ccccc4)=NO3)(C(=O)NCc3ccc(OC)cc3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C37H45N3O7/c1-5-44-32-21-28(22-33(45-6-2)34(32)46-7-3)35(41)40-19-17-37(18-20-40,36(42)38-25-26-13-15-29(43-4)16-14-26)24-30-23-31(39-47-30)27-11-9-8-10-12-27/h8-16,21-22,30H,5-7,17-20,23-25H2,1-4H3,(H,38,42)
InChIKeyRAFQCPDLRJNHED-UHFFFAOYSA-N
MW643.78 g/mol
LogP6.01
Rot. Bonds14

About N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 24747892) has the molecular formula C37H45N3O7 and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID24747892
Molecular FormulaC37H45N3O7
Molecular Weight643.78 g/mol
Exact Mass643.33
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CC3CC(c4ccccc4)=NO3)(C(=O)NCc3ccc(OC)cc3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C37H45N3O7/c1-5-44-32-21-28(22-33(45-6-2)34(32)46-7-3)35(41)40-19-17-37(18-20-40,36(42)38-25-26-13-15-29(43-4)16-14-26)24-30-23-31(39-47-30)27-11-9-8-10-12-27/h8-16,21-22,30H,5-7,17-20,23-25H2,1-4H3,(H,38,42)
InChIKeyRAFQCPDLRJNHED-UHFFFAOYSA-N
XLogP6.01
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(benzyloxy)-N-((1-(dimethylamino)cyclopentyl)methyl)-3,5-dimethoxybenzamide
CID 5311287
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 10462501
4-butoxy-N-(2-dimethylamino-2-phenyl-ethyl)-3,5-dimethoxy-benzamide
CID 11058466
4-Benzyloxy-N-(1-dimethylamino-cyclohexylmethyl)-3,5-dimethoxy-benzamide
CID 11059011
(1-(3,4-diethoxybenzyl)-6,7-diethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3,4,5-trimethoxyphenyl)methanone
CID 4420825
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 10327349
4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 23723320
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 24816807
N-cyclopropyl-3-{[1-(3,5-dimethoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide
CID 24817201
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 24856192
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 24856195
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 24980543

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 24747892) is N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCOc1cc(C(=O)N2CCC(CC3CC(c4ccccc4)=NO3)(C(=O)NCc3ccc(OC)cc3)CC2)cc(OCC)c1OCC.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is RAFQCPDLRJNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O7/c1-5-44-32-21-28(22-33(45-6-2)34(32)46-7-3)35(41)40-19-17-37(18-20-40,36(42)38-25-26-13-15-29(43-4)16-14-26)24-30-23-31(39-47-30)27-11-9-8-10-12-27/h8-16,21-22,30H,5-7,17-20,23-25H2,1-4H3,(H,38,42).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 643.78 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24747892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).