1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide

C27H36N2O5 — CID 24952295

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
SMILESCOc1cc(CNC(=O)C2(CC(C)C)CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)15-27(26(30)28-16-21-11-22(31-3)14-23(12-21)32-4)7-9-29(10-8-27)17-20-5-6-24-25(13-20)34-18-33-24/h5-6,11-14,19H,7-10,15-18H2,1-4H3,(H,28,30)
InChIKeyUZGUFETUGSGDGP-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.38
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 24952295) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID24952295
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
SMILESCOc1cc(CNC(=O)C2(CC(C)C)CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)15-27(26(30)28-16-21-11-22(31-3)14-23(12-21)32-4)7-9-29(10-8-27)17-20-5-6-24-25(13-20)34-18-33-24/h5-6,11-14,19H,7-10,15-18H2,1-4H3,(H,28,30)
InChIKeyUZGUFETUGSGDGP-UHFFFAOYSA-N
XLogP4.38
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
CID 31373868
2-[[1-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclopentyl]methyl]pentanoic acid
CID 11516039
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide (CID 24952295) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide is COc1cc(CNC(=O)C2(CC(C)C)CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is UZGUFETUGSGDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(2)15-27(26(30)28-16-21-11-22(31-3)14-23(12-21)32-4)7-9-29(10-8-27)17-20-5-6-24-25(13-20)34-18-33-24/h5-6,11-14,19H,7-10,15-18H2,1-4H3,(H,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 24952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).