ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride

C23H26Cl2N4O2 — CID 136821515

IUPACethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
SMILESCCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(C)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C23H25ClN4O2.ClH/c1-3-30-23(29)27-19-12-13-21(28-22(19)25)26-20(17-8-4-15(2)5-9-17)14-16-6-10-18(24)11-7-16;/h4-13,20H,3,14H2,1-2H3,(H,27,29)(H3,25,26,28);1H
InChIKeyILVBCHRRCHEMSW-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.01
Rot. Bonds7

About ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride

ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride (PubChem CID 136821515) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
PubChem CID136821515
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Nameethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
SMILESCCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(C)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C23H25ClN4O2.ClH/c1-3-30-23(29)27-19-12-13-21(28-22(19)25)26-20(17-8-4-15(2)5-9-17)14-16-6-10-18(24)11-7-16;/h4-13,20H,3,14H2,1-2H3,(H,27,29)(H3,25,26,28);1H
InChIKeyILVBCHRRCHEMSW-UHFFFAOYSA-N
XLogP2.01
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride with MolForge

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Related Compounds

ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol
CID 136821556
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
ethyl N-[6-[[1-(4-methylphenyl)-2-phenylethyl]amino]-2-(propan-2-ylamino)-3-pyridinyl]carbamate
CID 110179281
ethyl N-[2-amino-6-(cyclopentylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821595
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
CID 136821444
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
1-[1-(4-chlorophenyl)propyl]-3-(2,4-dimethylphenyl)urea
CID 17181991
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
ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate
CID 90741039
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride?
The IUPAC name of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride (CID 136821515) is ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride.
What is the SMILES notation for ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride?
The canonical SMILES for ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride is CCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(C)cc2)[nH+]c1N.[Cl-].
What is the InChIKey of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride?
The InChIKey is ILVBCHRRCHEMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.ClH/c1-3-30-23(29)27-19-12-13-21(28-22(19)25)26-20(17-8-4-15(2)5-9-17)14-16-6-10-18(24)11-7-16;/h4-13,20H,3,14H2,1-2H3,(H,27,29)(H3,25,26,28);1H.
What are the key properties of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride?
ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride has a molecular weight of 461.39 g/mol, XLogP of 2.01, 7 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-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride is sourced from PubChem (CID 136821515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).