(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate

C26H28N4O3 — CID 21352714

IUPAC(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate
SMILESCc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C26H28N4O3/c1-19-5-4-6-21(17-19)25(31)28-23-7-2-3-8-24(23)29-26(32)33-18-20-11-15-30(16-12-20)22-9-13-27-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,28,31)(H,29,32)
InChIKeyMKNSUNPJQJTAHI-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.11
Rot. Bonds6

About (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate

(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate (PubChem CID 21352714) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate
PubChem CID21352714
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate
SMILESCc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C26H28N4O3/c1-19-5-4-6-21(17-19)25(31)28-23-7-2-3-8-24(23)29-26(32)33-18-20-11-15-30(16-12-20)22-9-13-27-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,28,31)(H,29,32)
InChIKeyMKNSUNPJQJTAHI-UHFFFAOYSA-N
XLogP5.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate?
The IUPAC name of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate (CID 21352714) is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate?
The canonical SMILES for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate is Cc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate?
The InChIKey is MKNSUNPJQJTAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19-5-4-6-21(17-19)25(31)28-23-7-2-3-8-24(23)29-26(32)33-18-20-11-15-30(16-12-20)22-9-13-27-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,28,31)(H,29,32).
What are the key properties of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate?
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-methylbenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 21352714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).