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

C23H22ClN5O2 — CID 18728123

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H22ClN5O2/c1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyMBZBLMSALZMHRA-DAFNUICNSA-N
MW435.92 g/mol
LogP4.43
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide (PubChem CID 18728123) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
PubChem CID18728123
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H22ClN5O2/c1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyMBZBLMSALZMHRA-DAFNUICNSA-N
XLogP4.43
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 90920317
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
CID 21021794
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methylbenzamide
CID 22596418
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
CID 157411436
N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide
CID 160503015
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 16718249
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
CID 147045425
N-(5-chloro-2-pyridinyl)-2-(ethylamino)-5-methylbenzamide
CID 62508806
N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylphenyl)methylamino]-5-methylbenzamide
CID 59089759

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide (CID 18728123) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=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]-5-methylbenzamide?
The InChIKey is MBZBLMSALZMHRA-DAFNUICNSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide has a molecular weight of 435.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide is sourced from PubChem (CID 18728123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).