1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane

C16H26ClN3O — CID 63388026

IUPAC1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1c(C)cnc(CN2CCCN(CCCl)CC2)c1C
InChIInChI=1S/C16H26ClN3O/c1-13-11-18-15(14(2)16(13)21-3)12-20-7-4-6-19(8-5-17)9-10-20/h11H,4-10,12H2,1-3H3
InChIKeyCWQQWBPYGJERAF-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.45
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 63388026) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID63388026
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1c(C)cnc(CN2CCCN(CCCl)CC2)c1C
InChIInChI=1S/C16H26ClN3O/c1-13-11-18-15(14(2)16(13)21-3)12-20-7-4-6-19(8-5-17)9-10-20/h11H,4-10,12H2,1-3H3
InChIKeyCWQQWBPYGJERAF-UHFFFAOYSA-N
XLogP2.45
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane (CID 63388026) is 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane is COc1c(C)cnc(CN2CCCN(CCCl)CC2)c1C.
What is the InChIKey of 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is CWQQWBPYGJERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13-11-18-15(14(2)16(13)21-3)12-20-7-4-6-19(8-5-17)9-10-20/h11H,4-10,12H2,1-3H3.
What are the key properties of 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 311.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 63388026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).