3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea

C29H41N3O7 — CID 89103134

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
SMILESCOCCCN(C(=O)NCc1cc(OC)cc(OC)c1)C1(C=O)CCN(Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C29H41N3O7/c1-35-12-6-9-32(28(34)30-19-22-13-24(36-2)17-25(14-22)37-3)29(21-33)7-10-31(11-8-29)20-23-15-26(38-4)18-27(16-23)39-5/h13-18,21H,6-12,19-20H2,1-5H3,(H,30,34)
InChIKeyMCHPJOJBOVANLQ-UHFFFAOYSA-N
MW543.66 g/mol
LogP3.50
Rot. Bonds14

About 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea

3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea (PubChem CID 89103134) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
PubChem CID89103134
Molecular FormulaC29H41N3O7
Molecular Weight543.66 g/mol
Exact Mass543.29
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
SMILESCOCCCN(C(=O)NCc1cc(OC)cc(OC)c1)C1(C=O)CCN(Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C29H41N3O7/c1-35-12-6-9-32(28(34)30-19-22-13-24(36-2)17-25(14-22)37-3)29(21-33)7-10-31(11-8-29)20-23-15-26(38-4)18-27(16-23)39-5/h13-18,21H,6-12,19-20H2,1-5H3,(H,30,34)
InChIKeyMCHPJOJBOVANLQ-UHFFFAOYSA-N
XLogP3.50
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
CID 89103114
1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 89103139
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
CID 89073492
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
CID 89103140
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 89103119
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)urea
CID 89073486
1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea
CID 89103102
N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357
1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 71726690
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
CID 24952295
1-[(3,5-dimethoxyphenyl)methyl]-4-imidazol-1-yl-N,N-dimethylpiperidine-4-carboxamide
CID 155877437
(1-aminocyclopentyl)-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119898528

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea (CID 89103134) is 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea is COCCCN(C(=O)NCc1cc(OC)cc(OC)c1)C1(C=O)CCN(Cc2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea?
The InChIKey is MCHPJOJBOVANLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-35-12-6-9-32(28(34)30-19-22-13-24(36-2)17-25(14-22)37-3)29(21-33)7-10-31(11-8-29)20-23-15-26(38-4)18-27(16-23)39-5/h13-18,21H,6-12,19-20H2,1-5H3,(H,30,34).
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea?
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea has a molecular weight of 543.66 g/mol, XLogP of 3.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 89103134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).