N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane

C26H30ClN5O — CID 160520067

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(NCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H26ClN5O.CH4/c26-20-10-13-23(29-17-20)30-25(32)22-7-3-2-6-19(22)16-28-21-11-8-18(9-12-21)24(27)31-14-4-1-5-15-31;/h2-3,6-13,17,27-28H,1,4-5,14-16H2,(H,29,30,32);1H4/b27-24-;
InChIKeyQUDQNIZZGINFLA-XLKZBTFOSA-N
MW464.01 g/mol
LogP6.05
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane

N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane (PubChem CID 160520067) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
PubChem CID160520067
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(NCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H26ClN5O.CH4/c26-20-10-13-23(29-17-20)30-25(32)22-7-3-2-6-19(22)16-28-21-11-8-18(9-12-21)24(27)31-14-4-1-5-15-31;/h2-3,6-13,17,27-28H,1,4-5,14-16H2,(H,29,30,32);1H4/b27-24-;
InChIKeyQUDQNIZZGINFLA-XLKZBTFOSA-N
XLogP6.05
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.05
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

3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one
CID 142083527
2-[[4-(azetidine-1-carboximidoyl)anilino]methyl]-N-(5-chloro-2-pyridinyl)benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]methyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)anilino]methyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(morpholine-4-carboximidoyl)anilino]methyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide
CID 158174418
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 159635718
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
2-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 158769456
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607
5-chloro-N-(5-chloro-2-pyridinyl)-3-methyl-2-[[4-(piperidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 59089793
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 159566547
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-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane (CID 160520067) is N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane is C.[H]/N=C(/c1ccc(NCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane?
The InChIKey is QUDQNIZZGINFLA-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H26ClN5O.CH4/c26-20-10-13-23(29-17-20)30-25(32)22-7-3-2-6-19(22)16-28-21-11-8-18(9-12-21)24(27)31-14-4-1-5-15-31;/h2-3,6-13,17,27-28H,1,4-5,14-16H2,(H,29,30,32);1H4/b27-24-;.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane?
N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane has a molecular weight of 464.01 g/mol, XLogP of 6.05, 6 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-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane is sourced from PubChem (CID 160520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).