3-methyl-1-(4-propoxyphenyl)-1,4-diazepane

C15H24N2O — CID 64950754

IUPAC3-methyl-1-(4-propoxyphenyl)-1,4-diazepane
SMILESCCCOc1ccc(N2CCCNC(C)C2)cc1
InChIInChI=1S/C15H24N2O/c1-3-11-18-15-7-5-14(6-8-15)17-10-4-9-16-13(2)12-17/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyBSLCQYNPKDZFTL-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane

3-methyl-1-(4-propoxyphenyl)-1,4-diazepane (PubChem CID 64950754) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(4-propoxyphenyl)-1,4-diazepane
PubChem CID64950754
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-methyl-1-(4-propoxyphenyl)-1,4-diazepane
SMILESCCCOc1ccc(N2CCCNC(C)C2)cc1
InChIInChI=1S/C15H24N2O/c1-3-11-18-15-7-5-14(6-8-15)17-10-4-9-16-13(2)12-17/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyBSLCQYNPKDZFTL-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
CID 64941701
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperazine
CID 104977061
3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane
CID 64941712
1-(4-propoxyphenyl)pyrrolidin-3-amine
CID 62329191
1-[2-(4-ethoxyphenoxy)ethyl]-3-methylpiperazine
CID 65448827
1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane
CID 64943477
1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine
CID 146327708
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane (CID 64950754) is 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane is CCCOc1ccc(N2CCCNC(C)C2)cc1.
What is the InChIKey of 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane?
The InChIKey is BSLCQYNPKDZFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-3-11-18-15-7-5-14(6-8-15)17-10-4-9-16-13(2)12-17/h5-8,13,16H,3-4,9-12H2,1-2H3.
What are the key properties of 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane?
3-methyl-1-(4-propoxyphenyl)-1,4-diazepane has a molecular weight of 248.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-propoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64950754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).