3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile

C14H19ClN4 — CID 133322524

IUPAC3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
SMILESCCCN1CCCN(c2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C14H19ClN4/c1-2-6-18-7-3-8-19(10-9-18)14-5-4-12(15)13(11-16)17-14/h4-5H,2-3,6-10H2,1H3
InChIKeyYBBCKHKXJPWZOM-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.53
Rot. Bonds3

About 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile

3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile (PubChem CID 133322524) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
PubChem CID133322524
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
SMILESCCCN1CCCN(c2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C14H19ClN4/c1-2-6-18-7-3-8-19(10-9-18)14-5-4-12(15)13(11-16)17-14/h4-5H,2-3,6-10H2,1H3
InChIKeyYBBCKHKXJPWZOM-UHFFFAOYSA-N
XLogP2.53
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile (CID 133322524) is 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile is CCCN1CCCN(c2ccc(Cl)c(C#N)n2)CC1.
What is the InChIKey of 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The InChIKey is YBBCKHKXJPWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-2-6-18-7-3-8-19(10-9-18)14-5-4-12(15)13(11-16)17-14/h4-5H,2-3,6-10H2,1H3.
What are the key properties of 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile has a molecular weight of 278.79 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 133322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).