1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate

C20H25Cl2N7O3 — CID 166130382

IUPAC1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate
SMILESCC(OC(=O)N/C(=C(/N)c1ccc(C(=O)NCCCCl)cn1)N(C)N)c1cccnc1Cl
InChIInChI=1S/C20H25Cl2N7O3/c1-12(14-5-3-9-25-17(14)22)32-20(31)28-18(29(2)24)16(23)15-7-6-13(11-27-15)19(30)26-10-4-8-21/h3,5-7,9,11-12H,4,8,10,23-24H2,1-2H3,(H,26,30)(H,28,31)/b18-16-
InChIKeyYTXVVXURXVHFQN-VLGSPTGOSA-N
MW482.37 g/mol
LogP2.37
Rot. Bonds9

About 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate

1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate (PubChem CID 166130382) has the molecular formula C20H25Cl2N7O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate
PubChem CID166130382
Molecular FormulaC20H25Cl2N7O3
Molecular Weight482.37 g/mol
Exact Mass481.14
IUPAC Name1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate
SMILESCC(OC(=O)N/C(=C(/N)c1ccc(C(=O)NCCCCl)cn1)N(C)N)c1cccnc1Cl
InChIInChI=1S/C20H25Cl2N7O3/c1-12(14-5-3-9-25-17(14)22)32-20(31)28-18(29(2)24)16(23)15-7-6-13(11-27-15)19(30)26-10-4-8-21/h3,5-7,9,11-12H,4,8,10,23-24H2,1-2H3,(H,26,30)(H,28,31)/b18-16-
InChIKeyYTXVVXURXVHFQN-VLGSPTGOSA-N
XLogP2.37
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
CID 167273006
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057
5-N-propylpyridine-2,5-dicarboxamide
CID 47460537
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573257
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
2-N-[3-(methylamino)propyl]pyridine-2,5-dicarboxamide
CID 119431033
2-chloro-N-[(3R)-3-hydroxybutyl]pyridine-3-carboxamide
CID 86323911
6-(3-propan-2-yloxypropylcarbamoyl)pyridine-3-carboxylic acid
CID 14210559
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate?
The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate (CID 166130382) is 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate is CC(OC(=O)N/C(=C(/N)c1ccc(C(=O)NCCCCl)cn1)N(C)N)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate?
The InChIKey is YTXVVXURXVHFQN-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H25Cl2N7O3/c1-12(14-5-3-9-25-17(14)22)32-20(31)28-18(29(2)24)16(23)15-7-6-13(11-27-15)19(30)26-10-4-8-21/h3,5-7,9,11-12H,4,8,10,23-24H2,1-2H3,(H,26,30)(H,28,31)/b18-16-.
What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate?
1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate has a molecular weight of 482.37 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166130382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).