3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane

C17H26N2 — CID 64870444

IUPAC3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CC(C3CC3)NCCC2C)c1
InChIInChI=1S/C17H26N2/c1-13-4-3-5-15(10-13)11-19-12-17(16-6-7-16)18-9-8-14(19)2/h3-5,10,14,16-18H,6-9,11-12H2,1-2H3
InChIKeyDWCYLKWQSPYAID-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.96
Rot. Bonds3

About 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane

3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 64870444) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID64870444
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CC(C3CC3)NCCC2C)c1
InChIInChI=1S/C17H26N2/c1-13-4-3-5-15(10-13)11-19-12-17(16-6-7-16)18-9-8-14(19)2/h3-5,10,14,16-18H,6-9,11-12H2,1-2H3
InChIKeyDWCYLKWQSPYAID-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64872208
2-butan-2-yl-5-cyclopropyl-1-[(3-methylphenyl)methyl]piperazine
CID 64862227
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
10-methyl-11-[(3-methylphenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64870965
1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64869863
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
CID 102680396
1-[2-(3-cyclopropyl-7-methyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907669
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
CID 65442279
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
5-cyclopropyl-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 64860864

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane (CID 64870444) is 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane is Cc1cccc(CN2CC(C3CC3)NCCC2C)c1.
What is the InChIKey of 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is DWCYLKWQSPYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-4-3-5-15(10-13)11-19-12-17(16-6-7-16)18-9-8-14(19)2/h3-5,10,14,16-18H,6-9,11-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane?
3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 258.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64870444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).