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

C24H20ClN5O2 — CID 10114497

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H20ClN5O2/c1-4-15-5-11-20(19(13-15)24(32)29-21-12-10-18(25)14-27-21)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyBBDOHZPQWBJWKI-ROMGYVFFSA-N
MW445.91 g/mol
LogP4.11
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide (PubChem CID 10114497) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
PubChem CID10114497
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H20ClN5O2/c1-4-15-5-11-20(19(13-15)24(32)29-21-12-10-18(25)14-27-21)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyBBDOHZPQWBJWKI-ROMGYVFFSA-N
XLogP4.11
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
5-chloro-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-N-(5-ethynylpyridin-2-yl)benzamide
CID 10203976
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
4-[(7-Chloro-2-diethylaminomethyl-3-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-pyridin-3-ylmethyl-benzamide
CID 10940680
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11503981
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11612290
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11677338

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide (CID 10114497) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C#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-ethynylbenzamide?
The InChIKey is BBDOHZPQWBJWKI-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-4-15-5-11-20(19(13-15)24(32)29-21-12-10-18(25)14-27-21)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide has a molecular weight of 445.91 g/mol, XLogP of 4.11, 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-ethynylbenzamide is sourced from PubChem (CID 10114497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).