2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide

C26H29ClN6O2 — CID 59639397

IUPAC2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CCN)CCCC
InChIInChI=1S/C26H29ClN6O2/c1-2-3-15-33(16-14-28)24(29)18-8-10-19(11-9-18)25(34)31-22-7-5-4-6-21(22)26(35)32-23-13-12-20(27)17-30-23/h4-13,17,29H,2-3,14-16,28H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyRGDSZSVZPSFYSG-OLFWJLLRSA-N
MW493.01 g/mol
LogP4.63
Rot. Bonds10

About 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide

2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 59639397) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID59639397
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CCN)CCCC
InChIInChI=1S/C26H29ClN6O2/c1-2-3-15-33(16-14-28)24(29)18-8-10-19(11-9-18)25(34)31-22-7-5-4-6-21(22)26(35)32-23-13-12-20(27)17-30-23/h4-13,17,29H,2-3,14-16,28H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyRGDSZSVZPSFYSG-OLFWJLLRSA-N
XLogP4.63
TPSA124.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.63
H-Bond Donors ≤ 54
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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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-(5-chloro-2-pyridinyl)-2-[(4-prop-1-en-2-ylbenzoyl)amino]benzamide
CID 59089747
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-ethanimidoyl-2-(methylamino)benzamide
CID 140603963
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
CID 142083292
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
CID 157411436
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethylfuran-2-carboxamide
CID 52867425
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
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
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
CID 21021794
N-(5-chloro-2-pyridinyl)-2-[[(2S)-2-ethoxypropanoyl]amino]benzamide
CID 95161224
2-[[4-[2-(aminomethyl)phenyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide;2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 160614519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide (CID 59639397) is 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CCN)CCCC.
What is the InChIKey of 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is RGDSZSVZPSFYSG-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-2-3-15-33(16-14-28)24(29)18-8-10-19(11-9-18)25(34)31-22-7-5-4-6-21(22)26(35)32-23-13-12-20(27)17-30-23/h4-13,17,29H,2-3,14-16,28H2,1H3,(H,31,34)(H,30,32,35)/b29-24-.
What are the key properties of 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide?
2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 493.01 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 59639397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).