2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate

C28H35N3O2 — CID 20779461

IUPAC2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1
InChIInChI=1S/C28H35N3O2/c1-21(2)19-33-27(32)30-20-28(12-14-31(15-13-28)18-22-6-7-22)26-10-8-24(9-11-26)25-5-3-4-23(16-25)17-29/h3-5,8-11,16,21-22H,6-7,12-15,18-20H2,1-2H3,(H,30,32)
InChIKeyJMNUDMIDFUSBLK-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.35
Rot. Bonds8

About 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate

2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 20779461) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
PubChem CID20779461
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1
InChIInChI=1S/C28H35N3O2/c1-21(2)19-33-27(32)30-20-28(12-14-31(15-13-28)18-22-6-7-22)26-10-8-24(9-11-26)25-5-3-4-23(16-25)17-29/h3-5,8-11,16,21-22H,6-7,12-15,18-20H2,1-2H3,(H,30,32)
InChIKeyJMNUDMIDFUSBLK-UHFFFAOYSA-N
XLogP5.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate (CID 20779461) is 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate is CC(C)COC(=O)NCC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.
What is the InChIKey of 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is JMNUDMIDFUSBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)19-33-27(32)30-20-28(12-14-31(15-13-28)18-22-6-7-22)26-10-8-24(9-11-26)25-5-3-4-23(16-25)17-29/h3-5,8-11,16,21-22H,6-7,12-15,18-20H2,1-2H3,(H,30,32).
What are the key properties of 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate?
2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 445.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 20779461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).