1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

C30H38Cl2N4O — CID 142179792

About 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (PubChem CID 142179792) has the molecular formula C30H38Cl2N4O and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
• PubChem CID: 142179792
• Molecular Formula: C30H38Cl2N4O
• Molecular Weight: 541.57 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
• SMILES: CC(C)CN1CCC(CNC(=O)NC2(C)C=C(Cl)C=C(Cl)C2)(c2ccc(-c3cccc(N)c3)cc2)CC1
• InChI: InChI=1S/C30H38Cl2N4O/c1-21(2)19-36-13-11-30(12-14-36,20-34-28(37)35-29(3)17-25(31)16-26(32)18-29)24-9-7-22(8-10-24)23-5-4-6-27(33)15-23/h4-10,15-17,21H,11-14,18-20,33H2,1-3H3,(H2,34,35,37)
• InChIKey: GHZZOPOOHLFGEI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 70.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?

The IUPAC name of 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (CID 142179792) is 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.

What is the SMILES notation for 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?

The canonical SMILES for 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is CC(C)CN1CCC(CNC(=O)NC2(C)C=C(Cl)C=C(Cl)C2)(c2ccc(-c3cccc(N)c3)cc2)CC1.

What is the InChIKey of 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?

The InChIKey is GHZZOPOOHLFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O/c1-21(2)19-36-13-11-30(12-14-36,20-34-28(37)35-29(3)17-25(31)16-26(32)18-29)24-9-7-22(8-10-24)23-5-4-6-27(33)15-23/h4-10,15-17,21H,11-14,18-20,33H2,1-3H3,(H2,34,35,37).

What are the key properties of 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?

1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea has a molecular weight of 541.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142179792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).