1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea

C29H35N3O4 — CID 89073492

IUPAC1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCO)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C29H35N3O4/c1-36-26-11-4-7-23(19-26)20-30-28(35)32(15-6-18-33)29(22-34)13-16-31(17-14-29)21-25-10-5-9-24-8-2-3-12-27(24)25/h2-5,7-12,19,22,33H,6,13-18,20-21H2,1H3,(H,30,35)
InChIKeyJRWRGZFXQAWBFX-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.98
Rot. Bonds10

About 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea

1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 89073492) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID89073492
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCO)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C29H35N3O4/c1-36-26-11-4-7-23(19-26)20-30-28(35)32(15-6-18-33)29(22-34)13-16-31(17-14-29)21-25-10-5-9-24-8-2-3-12-27(24)25/h2-5,7-12,19,22,33H,6,13-18,20-21H2,1H3,(H,30,35)
InChIKeyJRWRGZFXQAWBFX-UHFFFAOYSA-N
XLogP3.98
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 89103139
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
CID 89103134
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
CID 89103114
1-[(3-methoxyphenyl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119455
2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 66129150
3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951231
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759

Frequently Asked Questions

What is the IUPAC name of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea (CID 89073492) is 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N(CCCO)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1.
What is the InChIKey of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is JRWRGZFXQAWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-36-26-11-4-7-23(19-26)20-30-28(35)32(15-6-18-33)29(22-34)13-16-31(17-14-29)21-25-10-5-9-24-8-2-3-12-27(24)25/h2-5,7-12,19,22,33H,6,13-18,20-21H2,1H3,(H,30,35).
What are the key properties of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea?
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 489.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 89073492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).