(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate

C23H22ClN3O3 — CID 171824839

IUPAC(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1ccc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C23H22ClN3O3/c1-16-3-8-19(13-25-16)22(28)27(2)14-17-6-11-21(12-7-17)26-23(29)30-15-18-4-9-20(24)10-5-18/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyNCCDTHAYNGTIHV-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.06
Rot. Bonds6

About (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 171824839) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID171824839
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1ccc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C23H22ClN3O3/c1-16-3-8-19(13-25-16)22(28)27(2)14-17-6-11-21(12-7-17)26-23(29)30-15-18-4-9-20(24)10-5-18/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyNCCDTHAYNGTIHV-UHFFFAOYSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824417
(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141
(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
CID 171824706
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
N-[(4-chlorophenyl)methyl]-4-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 31987516
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725
N-[(4-chlorophenyl)methyl]-4-hydroxy-N-methylbenzamide
CID 60628298
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
N-benzyl-2-(4-chloroanilino)-N-methylpyrimidine-5-carboxamide
CID 109256684
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate (CID 171824839) is (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate is Cc1ccc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is NCCDTHAYNGTIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-16-3-8-19(13-25-16)22(28)27(2)14-17-6-11-21(12-7-17)26-23(29)30-15-18-4-9-20(24)10-5-18/h3-13H,14-15H2,1-2H3,(H,26,29).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 423.90 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).