N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C27H44N4O4 — CID 138961840

IUPACN-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCN(CC)CCCCNC(=O)C1CCN(CC2N=C(c3cc(OC)cc(OC)c3)OC2C)CC1
InChIInChI=1S/C27H44N4O4/c1-6-30(7-2)13-9-8-12-28-26(32)21-10-14-31(15-11-21)19-25-20(3)35-27(29-25)22-16-23(33-4)18-24(17-22)34-5/h16-18,20-21,25H,6-15,19H2,1-5H3,(H,28,32)
InChIKeyXYPFWOMMRACPBR-UHFFFAOYSA-N
MW488.67 g/mol
LogP3.19
Rot. Bonds13

About N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 138961840) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID138961840
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC NameN-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCN(CC)CCCCNC(=O)C1CCN(CC2N=C(c3cc(OC)cc(OC)c3)OC2C)CC1
InChIInChI=1S/C27H44N4O4/c1-6-30(7-2)13-9-8-12-28-26(32)21-10-14-31(15-11-21)19-25-20(3)35-27(29-25)22-16-23(33-4)18-24(17-22)34-5/h16-18,20-21,25H,6-15,19H2,1-5H3,(H,28,32)
InChIKeyXYPFWOMMRACPBR-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922847
N-[2-(diethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3152666
1-[[5-methyl-2-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 138961844
N-[4-(diethylamino)butyl]piperidine-4-carboxamide;dihydrochloride
CID 119852526
(3R)-N-[3-(diethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9376315
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide
CID 38150611
1-(3,5-dimethoxybenzoyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46471462
N-[4-(diethylamino)butyl]pyrrolidine-3-carboxamide
CID 119852584
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 38149233
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 138961840) is N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is CCN(CC)CCCCNC(=O)C1CCN(CC2N=C(c3cc(OC)cc(OC)c3)OC2C)CC1.
What is the InChIKey of N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is XYPFWOMMRACPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-6-30(7-2)13-9-8-12-28-26(32)21-10-14-31(15-11-21)19-25-20(3)35-27(29-25)22-16-23(33-4)18-24(17-22)34-5/h16-18,20-21,25H,6-15,19H2,1-5H3,(H,28,32).
What are the key properties of N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 488.67 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)butyl]-1-[[2-(3,5-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 138961840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).