N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide

C22H19ClN6O4 — CID 18728122

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19ClN6O4/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-11-16(29(32)33)8-9-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24H,1-2H3,(H,26,30)(H,25,27,31)/b24-20-
InChIKeyOAAVBJQEFYRXDS-GFMRDNFCSA-N
MW466.89 g/mol
LogP4.03
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide (PubChem CID 18728122) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide
PubChem CID18728122
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19ClN6O4/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-11-16(29(32)33)8-9-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24H,1-2H3,(H,26,30)(H,25,27,31)/b24-20-
InChIKeyOAAVBJQEFYRXDS-GFMRDNFCSA-N
XLogP4.03
TPSA141.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide (CID 18728122) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide?
The InChIKey is OAAVBJQEFYRXDS-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-11-16(29(32)33)8-9-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24H,1-2H3,(H,26,30)(H,25,27,31)/b24-20-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide has a molecular weight of 466.89 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4-nitrobenzamide is sourced from PubChem (CID 18728122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).