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

C25H27N5O3 — CID 21352706

IUPAC(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate
SMILESNc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H27N5O3/c26-20-5-3-4-19(16-20)24(31)28-22-6-1-2-7-23(22)29-25(32)33-17-18-10-14-30(15-11-18)21-8-12-27-13-9-21/h1-9,12-13,16,18H,10-11,14-15,17,26H2,(H,28,31)(H,29,32)
InChIKeyMZPZJAMWWOFIHT-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.38
Rot. Bonds6

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

(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate (PubChem CID 21352706) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate
PubChem CID21352706
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate
SMILESNc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H27N5O3/c26-20-5-3-4-19(16-20)24(31)28-22-6-1-2-7-23(22)29-25(32)33-17-18-10-14-30(15-11-18)21-8-12-27-13-9-21/h1-9,12-13,16,18H,10-11,14-15,17,26H2,(H,28,31)(H,29,32)
InChIKeyMZPZJAMWWOFIHT-UHFFFAOYSA-N
XLogP4.38
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate?
The IUPAC name of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate (CID 21352706) is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate?
The canonical SMILES for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate is Nc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate?
The InChIKey is MZPZJAMWWOFIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-20-5-3-4-19(16-20)24(31)28-22-6-1-2-7-23(22)29-25(32)33-17-18-10-14-30(15-11-18)21-8-12-27-13-9-21/h1-9,12-13,16,18H,10-11,14-15,17,26H2,(H,28,31)(H,29,32).
What are the key properties of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate?
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-aminobenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 21352706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).