N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide

C25H25ClN6O2 — CID 18727967

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H25ClN6O2/c1-31-12-14-32(15-13-31)23(27)17-6-8-18(9-7-17)24(33)29-21-5-3-2-4-20(21)25(34)30-22-11-10-19(26)16-28-22/h2-11,16,27H,12-15H2,1H3,(H,29,33)(H,28,30,34)/b27-23-
InChIKeyBIHPKODXDHXTSD-VYIQYICTSA-N
MW476.97 g/mol
LogP3.81
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18727967) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18727967
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H25ClN6O2/c1-31-12-14-32(15-13-31)23(27)17-6-8-18(9-7-17)24(33)29-21-5-3-2-4-20(21)25(34)30-22-11-10-19(26)16-28-22/h2-11,16,27H,12-15H2,1H3,(H,29,33)(H,28,30,34)/b27-23-
InChIKeyBIHPKODXDHXTSD-VYIQYICTSA-N
XLogP3.81
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18727967) is N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is BIHPKODXDHXTSD-VYIQYICTSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-31-12-14-32(15-13-31)23(27)17-6-8-18(9-7-17)24(33)29-21-5-3-2-4-20(21)25(34)30-22-11-10-19(26)16-28-22/h2-11,16,27H,12-15H2,1H3,(H,29,33)(H,28,30,34)/b27-23-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 476.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).