3-cyclopropyl-1-heptan-2-yl-1,4-diazepane

C15H30N2 — CID 64945390

IUPAC3-cyclopropyl-1-heptan-2-yl-1,4-diazepane
SMILESCCCCCC(C)N1CCCNC(C2CC2)C1
InChIInChI=1S/C15H30N2/c1-3-4-5-7-13(2)17-11-6-10-16-15(12-17)14-8-9-14/h13-16H,3-12H2,1-2H3
InChIKeyKRLNIWXQSLAQIV-UHFFFAOYSA-N
MW238.42 g/mol
LogP3.03
Rot. Bonds6

About 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane

3-cyclopropyl-1-heptan-2-yl-1,4-diazepane (PubChem CID 64945390) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-heptan-2-yl-1,4-diazepane
PubChem CID64945390
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name3-cyclopropyl-1-heptan-2-yl-1,4-diazepane
SMILESCCCCCC(C)N1CCCNC(C2CC2)C1
InChIInChI=1S/C15H30N2/c1-3-4-5-7-13(2)17-11-6-10-16-15(12-17)14-8-9-14/h13-16H,3-12H2,1-2H3
InChIKeyKRLNIWXQSLAQIV-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-hexan-2-yl-1,4-diazepane
CID 64950354
3-cyclopropyl-1-octan-2-ylpiperazine
CID 64925345
3-cyclopropyl-1-(1-cyclopropylpropan-2-yl)-1,4-diazepane
CID 64951403
3-cyclohexyl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64944397
(3aS,7aS)-6-butan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 129229204
1-octan-2-yl-1,4-diazepane
CID 61057071
1-dodecan-2-ylpyrrolidine
CID 70871228
1-nonan-2-yl-2-pyrrolidin-2-ylpyrrolidine
CID 55053955
1-heptan-2-yl-2-pyrrolidin-2-ylpiperidine
CID 80557844
1-hexan-2-yl-1,5-diazocane
CID 62200653
1-heptan-2-yl-3-propylpiperazine
CID 64924539
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane (CID 64945390) is 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane is CCCCCC(C)N1CCCNC(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane?
The InChIKey is KRLNIWXQSLAQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2/c1-3-4-5-7-13(2)17-11-6-10-16-15(12-17)14-8-9-14/h13-16H,3-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane?
3-cyclopropyl-1-heptan-2-yl-1,4-diazepane has a molecular weight of 238.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-heptan-2-yl-1,4-diazepane is sourced from PubChem (CID 64945390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).