pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate

C21H22N4O3 — CID 149332484

IUPACpyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate
SMILESNC1CC=CC=C1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H22N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-4,6-12,18H,5,13-14,22H2,(H,24,27)(H,25,26)
InChIKeyYCOXHUBZZLHPEF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.41
Rot. Bonds6

About pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 149332484) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate
PubChem CID149332484
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namepyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate
SMILESNC1CC=CC=C1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H22N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-4,6-12,18H,5,13-14,22H2,(H,24,27)(H,25,26)
InChIKeyYCOXHUBZZLHPEF-UHFFFAOYSA-N
XLogP2.41
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
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pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
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pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
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[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
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[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
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pyridin-3-ylmethyl N-[[4-[(2-piperidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
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N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
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N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate (CID 149332484) is pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate is NC1CC=CC=C1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is YCOXHUBZZLHPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-4,6-12,18H,5,13-14,22H2,(H,24,27)(H,25,26).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(6-aminocyclohexa-1,3-dien-1-yl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 149332484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).