N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide

C25H26ClN5O2 — CID 18728185

IUPACN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
SMILES[H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H26ClN5O2/c1-33-20-9-10-22(21(14-20)25(32)30-23-11-8-19(26)16-29-23)28-15-17-4-6-18(7-5-17)24(27)31-12-2-3-13-31/h4-11,14,16,27-28H,2-3,12-13,15H2,1H3,(H,29,30,32)/b27-24-
InChIKeyBDZADSGHOGCZOA-PNHLSOANSA-N
MW463.97 g/mol
LogP5.03
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide

N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide (PubChem CID 18728185) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
PubChem CID18728185
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC NameN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
SMILES[H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H26ClN5O2/c1-33-20-9-10-22(21(14-20)25(32)30-23-11-8-19(26)16-29-23)28-15-17-4-6-18(7-5-17)24(27)31-12-2-3-13-31/h4-11,14,16,27-28H,2-3,12-13,15H2,1H3,(H,29,30,32)/b27-24-
InChIKeyBDZADSGHOGCZOA-PNHLSOANSA-N
XLogP5.03
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
5-chloro-N-(5-chloro-2-pyridinyl)-3-methyl-2-[[4-(piperidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 59089793
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-5-methoxybenzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methylamino]benzamide
CID 161008660
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
CID 162052447
N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
CID 134244076
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylphenyl)methylamino]-5-methylbenzamide
CID 59089759
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
CID 157462733

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide (CID 18728185) is N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide is [H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide?
The InChIKey is BDZADSGHOGCZOA-PNHLSOANSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-33-20-9-10-22(21(14-20)25(32)30-23-11-8-19(26)16-29-23)28-15-17-4-6-18(7-5-17)24(27)31-12-2-3-13-31/h4-11,14,16,27-28H,2-3,12-13,15H2,1H3,(H,29,30,32)/b27-24-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide?
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide has a molecular weight of 463.97 g/mol, XLogP of 5.03, 7 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)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide is sourced from PubChem (CID 18728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).