1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane

C17H20ClN3 — CID 133359948

IUPAC1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccnc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H20ClN3/c1-14-3-5-15(6-4-14)20-9-2-10-21(12-11-20)16-7-8-19-17(18)13-16/h3-8,13H,2,9-12H2,1H3
InChIKeyFIHRICWKVWKQJQ-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.76
Rot. Bonds2

About 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane

1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane (PubChem CID 133359948) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
PubChem CID133359948
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccnc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H20ClN3/c1-14-3-5-15(6-4-14)20-9-2-10-21(12-11-20)16-7-8-19-17(18)13-16/h3-8,13H,2,9-12H2,1H3
InChIKeyFIHRICWKVWKQJQ-UHFFFAOYSA-N
XLogP3.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
4-(4-(Dimethylamino)styryl)-1-methylpyridinium iodide
CID 5333955
(-)-Chlorpheniramine
CID 716121
FM1-43
CID 6508724
4-(4-Dimethylaminostyryl)-1-methylpyridinium
CID 730769
N,N-dimethyl-4-[(E)-2-pyridin-4-ylethenyl]aniline
CID 688200
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline iodide
CID 45049294
4-{4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide
CID 54586790
4-(4-(Diethylamino)styryl)-N-methylpyridinium iodide
CID 5706737
2'-Chloro-N-methyl-1,2,5,6-tetrahydro-3,4'-bipyridine hcl
CID 45262543
2-Chloro-5-[(2-methylpiperidin-1-yl)methyl]pyridine
CID 3711158

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane (CID 133359948) is 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane is Cc1ccc(N2CCCN(c3ccnc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane?
The InChIKey is FIHRICWKVWKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-14-3-5-15(6-4-14)20-9-2-10-21(12-11-20)16-7-8-19-17(18)13-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane?
1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane has a molecular weight of 301.82 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 133359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).