2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C21H31Cl3N4O2 — CID 54608500

IUPAC2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)CN)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C21H30Cl2N4O2.ClH/c1-26(18-6-2-3-7-19(18)27-8-4-5-9-27)21(29)11-14-10-15(22)16(23)12-17(14)25-20(28)13-24;/h10,12,18-19H,2-9,11,13,24H2,1H3,(H,25,28);1H/t18-,19-;/m0./s1
InChIKeyNJUWDORJDQDWRA-HLRBRJAUSA-N
MW477.86 g/mol
LogP3.72
Rot. Bonds6

About 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 54608500) has the molecular formula C21H31Cl3N4O2 and a molecular weight of 477.86 g/mol. Its IUPAC name is 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID54608500
Molecular FormulaC21H31Cl3N4O2
Molecular Weight477.86 g/mol
Exact Mass476.15
IUPAC Name2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)CN)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C21H30Cl2N4O2.ClH/c1-26(18-6-2-3-7-19(18)27-8-4-5-9-27)21(29)11-14-10-15(22)16(23)12-17(14)25-20(28)13-24;/h10,12,18-19H,2-9,11,13,24H2,1H3,(H,25,28);1H/t18-,19-;/m0./s1
InChIKeyNJUWDORJDQDWRA-HLRBRJAUSA-N
XLogP3.72
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 54608500) is 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)CN)[C@H]1CCCC[C@@H]1N1CCCC1.Cl.
What is the InChIKey of 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is NJUWDORJDQDWRA-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H30Cl2N4O2.ClH/c1-26(18-6-2-3-7-19(18)27-8-4-5-9-27)21(29)11-14-10-15(22)16(23)12-17(14)25-20(28)13-24;/h10,12,18-19H,2-9,11,13,24H2,1H3,(H,25,28);1H/t18-,19-;/m0./s1.
What are the key properties of 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 477.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminoacetyl)amino]-4,5-dichlorophenyl]-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 54608500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).