methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate

C31H38N4O3 — CID 45483664

IUPACmethyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)25-14-16-27(17-15-25)35(29-13-9-12-26(22-29)32-31(37)38-3)28-18-20-33(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3,(H,32,37)
InChIKeyUEUNIDSAYSDNGK-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.15
Rot. Bonds9

About methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate

methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate (PubChem CID 45483664) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate
PubChem CID45483664
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Namemethyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)25-14-16-27(17-15-25)35(29-13-9-12-26(22-29)32-31(37)38-3)28-18-20-33(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3,(H,32,37)
InChIKeyUEUNIDSAYSDNGK-UHFFFAOYSA-N
XLogP6.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate (CID 45483664) is methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate is CCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate?
The InChIKey is UEUNIDSAYSDNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)25-14-16-27(17-15-25)35(29-13-9-12-26(22-29)32-31(37)38-3)28-18-20-33(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3,(H,32,37).
What are the key properties of methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate?
methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate has a molecular weight of 514.67 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]phenyl]carbamate is sourced from PubChem (CID 45483664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).