3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine

C13H20ClN3 — CID 145325426

IUPAC3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine
SMILESCC(C)N1CCC(C2=CCN=C(Cl)C=N2)CC1
InChIInChI=1S/C13H20ClN3/c1-10(2)17-7-4-11(5-8-17)12-3-6-15-13(14)9-16-12/h3,9-11H,4-8H2,1-2H3
InChIKeyJKAQAQUCUOPURQ-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.71
Rot. Bonds2

About 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine

3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine (PubChem CID 145325426) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine.

Molecular Properties

Compound Name3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine
PubChem CID145325426
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine
SMILESCC(C)N1CCC(C2=CCN=C(Cl)C=N2)CC1
InChIInChI=1S/C13H20ClN3/c1-10(2)17-7-4-11(5-8-17)12-3-6-15-13(14)9-16-12/h3,9-11H,4-8H2,1-2H3
InChIKeyJKAQAQUCUOPURQ-UHFFFAOYSA-N
XLogP2.71
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-4-methyl-7-(4-methylpiperidin-1-yl)-4,5-dihydroazocine
CID 91548272
1-prop-1-en-2-yl-4-(2H-pyrrol-3-yl)piperidine
CID 130217430
1-methyl-4-(3-propyl-3H-pyrrol-5-yl)piperidine
CID 142001405
Ethane;1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydropyridin-1-ium
CID 153586418
(E)-N-[(E)-hex-2-en-2-yl]-3-(4-methylpiperidin-1-yl)but-2-enimidoyl chloride
CID 167214343
(Z)-N,N-dimethyl-2-[4-(methyliminomethyl)piperidin-1-yl]pent-2-en-1-amine
CID 143556067
1-Methyl-6-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydropyridin-1-ium
CID 153586419
1-propan-2-yl-4-(3H-pyrrol-5-ylmethyl)piperidine
CID 162241562

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine?
The IUPAC name of 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine (CID 145325426) is 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine.
What is the SMILES notation for 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine?
The canonical SMILES for 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine is CC(C)N1CCC(C2=CCN=C(Cl)C=N2)CC1.
What is the InChIKey of 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine?
The InChIKey is JKAQAQUCUOPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10(2)17-7-4-11(5-8-17)12-3-6-15-13(14)9-16-12/h3,9-11H,4-8H2,1-2H3.
What are the key properties of 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine?
3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine has a molecular weight of 253.78 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(1-propan-2-ylpiperidin-4-yl)-5H-1,4-diazepine is sourced from PubChem (CID 145325426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).