3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane

C17H26N2O — CID 64940736

IUPAC3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
SMILESCOc1ccc(CCN2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C17H26N2O/c1-20-16-7-3-14(4-8-16)9-12-19-11-2-10-18-17(13-19)15-5-6-15/h3-4,7-8,15,17-18H,2,5-6,9-13H2,1H3
InChIKeyQNFTXHZFASZAIN-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.31
Rot. Bonds5

About 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane

3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane (PubChem CID 64940736) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
PubChem CID64940736
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
SMILESCOc1ccc(CCN2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C17H26N2O/c1-20-16-7-3-14(4-8-16)9-12-19-11-2-10-18-17(13-19)15-5-6-15/h3-4,7-8,15,17-18H,2,5-6,9-13H2,1H3
InChIKeyQNFTXHZFASZAIN-UHFFFAOYSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978832
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
CID 65442279
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
3-cyclopropyl-1-(4-phenylbutyl)-1,4-diazepane
CID 114334965
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675884
3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 65445936
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
4-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 106043577
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane (CID 64940736) is 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane is COc1ccc(CCN2CCCNC(C3CC3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane?
The InChIKey is QNFTXHZFASZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-16-7-3-14(4-8-16)9-12-19-11-2-10-18-17(13-19)15-5-6-15/h3-4,7-8,15,17-18H,2,5-6,9-13H2,1H3.
What are the key properties of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane?
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane has a molecular weight of 274.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64940736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).