3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane

C14H23N3 — CID 64858405

IUPAC3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC(C)C1CN(Cc2cccnc2)CCCN1
InChIInChI=1S/C14H23N3/c1-12(2)14-11-17(8-4-7-16-14)10-13-5-3-6-15-9-13/h3,5-6,9,12,14,16H,4,7-8,10-11H2,1-2H3
InChIKeyPPYRDKXEJJCBFU-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.90
Rot. Bonds3

About 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane

3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 64858405) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID64858405
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC(C)C1CN(Cc2cccnc2)CCCN1
InChIInChI=1S/C14H23N3/c1-12(2)14-11-17(8-4-7-16-14)10-13-5-3-6-15-9-13/h3,5-6,9,12,14,16H,4,7-8,10-11H2,1-2H3
InChIKeyPPYRDKXEJJCBFU-UHFFFAOYSA-N
XLogP1.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64856484
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-[(6-methyl-3-pyridinyl)methyl]-3-propan-2-ylpiperazine
CID 64952393
5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644963
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
2-ethyl-5-propan-2-yl-1-(pyridin-3-ylmethyl)piperazine
CID 64831744
N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethanamine
CID 55256845
2-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]quinoline
CID 64858401

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane (CID 64858405) is 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane is CC(C)C1CN(Cc2cccnc2)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is PPYRDKXEJJCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12(2)14-11-17(8-4-7-16-14)10-13-5-3-6-15-9-13/h3,5-6,9,12,14,16H,4,7-8,10-11H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 233.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64858405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).