ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride

C24H29ClN4O2 — CID 136821544

IUPACethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
SMILESCCOC(=O)Nc1ccc(NCc2ccc(-c3c(C)cc(C)cc3C)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C24H28N4O2.ClH/c1-5-30-24(29)27-20-10-11-21(28-23(20)25)26-14-18-6-8-19(9-7-18)22-16(3)12-15(2)13-17(22)4;/h6-13H,5,14H2,1-4H3,(H,27,29)(H3,25,26,28);1H
InChIKeyKJTXXEUJSAJVIN-UHFFFAOYSA-N
MW440.98 g/mol
LogP1.86
Rot. Bonds6

About ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride

ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride (PubChem CID 136821544) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
PubChem CID136821544
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Nameethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
SMILESCCOC(=O)Nc1ccc(NCc2ccc(-c3c(C)cc(C)cc3C)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C24H28N4O2.ClH/c1-5-30-24(29)27-20-10-11-21(28-23(20)25)26-14-18-6-8-19(9-7-18)22-16(3)12-15(2)13-17(22)4;/h6-13H,5,14H2,1-4H3,(H,27,29)(H3,25,26,28);1H
InChIKeyKJTXXEUJSAJVIN-UHFFFAOYSA-N
XLogP1.86
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
ethyl N-[2-amino-6-[(5,7-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821511
prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821880
ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821515
ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 136821628
ethyl N-[2-amino-6-(cyclopentylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821595
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
CID 136821444
ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate
CID 136821465
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride?
The IUPAC name of ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride (CID 136821544) is ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride.
What is the SMILES notation for ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride?
The canonical SMILES for ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride is CCOC(=O)Nc1ccc(NCc2ccc(-c3c(C)cc(C)cc3C)cc2)[nH+]c1N.[Cl-].
What is the InChIKey of ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride?
The InChIKey is KJTXXEUJSAJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.ClH/c1-5-30-24(29)27-20-10-11-21(28-23(20)25)26-14-18-6-8-19(9-7-18)22-16(3)12-15(2)13-17(22)4;/h6-13H,5,14H2,1-4H3,(H,27,29)(H3,25,26,28);1H.
What are the key properties of ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride?
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride has a molecular weight of 440.98 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride is sourced from PubChem (CID 136821544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).