1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea

C25H35N3O3 — CID 42700747

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea
SMILESCOc1ccc(CN(CCCN2CCCCC2C)C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C25H35N3O3/c1-20-10-7-8-15-27(20)16-9-17-28(25(29)26-22-11-5-4-6-12-22)19-21-13-14-23(30-2)24(18-21)31-3/h4-6,11-14,18,20H,7-10,15-17,19H2,1-3H3,(H,26,29)
InChIKeyJIKDPJBEPVTFAD-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.00
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea

1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea (PubChem CID 42700747) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea
PubChem CID42700747
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea
SMILESCOc1ccc(CN(CCCN2CCCCC2C)C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C25H35N3O3/c1-20-10-7-8-15-27(20)16-9-17-28(25(29)26-22-11-5-4-6-12-22)19-21-13-14-23(30-2)24(18-21)31-3/h4-6,11-14,18,20H,7-10,15-17,19H2,1-3H3,(H,26,29)
InChIKeyJIKDPJBEPVTFAD-UHFFFAOYSA-N
XLogP5.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708507
3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708840
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea
CID 42703465
1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42708841
3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea
CID 42700766
N-[(4-chlorophenyl)methyl]-3,4,5-trimethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42708491
3-(4-ethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 3346808
2-chloro-N-[(2-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42708096
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea (CID 42700747) is 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea is COc1ccc(CN(CCCN2CCCCC2C)C(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea?
The InChIKey is JIKDPJBEPVTFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-20-10-7-8-15-27(20)16-9-17-28(25(29)26-22-11-5-4-6-12-22)19-21-13-14-23(30-2)24(18-21)31-3/h4-6,11-14,18,20H,7-10,15-17,19H2,1-3H3,(H,26,29).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea?
1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea has a molecular weight of 425.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea is sourced from PubChem (CID 42700747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).