1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea

C32H42N4O2 — CID 44590622

IUPAC1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea
SMILESCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1
InChIInChI=1S/C32H42N4O2/c1-22(2)26-19-25(33)20-27(23(3)4)30(26)35-31(37)34-21-32(24-11-7-6-8-12-24)15-17-36(18-16-32)28-13-9-10-14-29(28)38-5/h6-14,19-20,22-23H,15-18,21,33H2,1-5H3,(H2,34,35,37)
InChIKeySLKAWGKAENEULV-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.88
Rot. Bonds8

About 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea (PubChem CID 44590622) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea
PubChem CID44590622
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea
SMILESCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1
InChIInChI=1S/C32H42N4O2/c1-22(2)26-19-25(33)20-27(23(3)4)30(26)35-31(37)34-21-32(24-11-7-6-8-12-24)15-17-36(18-16-32)28-13-9-10-14-29(28)38-5/h6-14,19-20,22-23H,15-18,21,33H2,1-5H3,(H2,34,35,37)
InChIKeySLKAWGKAENEULV-UHFFFAOYSA-N
XLogP6.88
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea (CID 44590622) is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea is COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea?
The InChIKey is SLKAWGKAENEULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-22(2)26-19-25(33)20-27(23(3)4)30(26)35-31(37)34-21-32(24-11-7-6-8-12-24)15-17-36(18-16-32)28-13-9-10-14-29(28)38-5/h6-14,19-20,22-23H,15-18,21,33H2,1-5H3,(H2,34,35,37).
What are the key properties of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea?
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea has a molecular weight of 514.71 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 44590622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).