1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea

C25H32N4O3 — CID 24730757

IUPAC1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOCCN(C(=O)Nc1cc(C)ccc1OC)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C25H32N4O3/c1-19-7-8-24(32-3)23(15-19)27-25(30)29(13-14-31-2)22-9-11-28(12-10-22)18-21-6-4-5-20(16-21)17-26/h4-8,15-16,22H,9-14,18H2,1-3H3,(H,27,30)
InChIKeyDAWJUDLGQVLJLP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.02
Rot. Bonds8

About 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea

1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 24730757) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
PubChem CID24730757
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOCCN(C(=O)Nc1cc(C)ccc1OC)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C25H32N4O3/c1-19-7-8-24(32-3)23(15-19)27-25(30)29(13-14-31-2)22-9-11-28(12-10-22)18-21-6-4-5-20(16-21)17-26/h4-8,15-16,22H,9-14,18H2,1-3H3,(H,27,30)
InChIKeyDAWJUDLGQVLJLP-UHFFFAOYSA-N
XLogP4.02
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]urea
CID 24730828
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 24731106
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
CID 24731104
1-(1-benzylpiperidin-4-yl)-1-(2-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 4046036
3-cyano-N-(2-methoxyethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 24732540
4-(4-cyano-2-methoxyphenoxy)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]butanamide
CID 55745478
3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
CID 24730832
1-[(4-chlorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 45015995
1-(2-methoxy-5-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609182
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 24730796
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45012607

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea (CID 24730757) is 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea is COCCN(C(=O)Nc1cc(C)ccc1OC)C1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is DAWJUDLGQVLJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-19-7-8-24(32-3)23(15-19)27-25(30)29(13-14-31-2)22-9-11-28(12-10-22)18-21-6-4-5-20(16-21)17-26/h4-8,15-16,22H,9-14,18H2,1-3H3,(H,27,30).
What are the key properties of 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea?
1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 436.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 24730757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).