3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane

C16H22Cl2N2 — CID 64870693

IUPAC3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccc(Cl)cc2Cl)CCCN1
InChIInChI=1S/C16H22Cl2N2/c1-16(13-4-5-13)11-20(8-2-7-19-16)10-12-3-6-14(17)9-15(12)18/h3,6,9,13,19H,2,4-5,7-8,10-11H2,1H3
InChIKeyRRPZCKOWWLBFKM-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.96
Rot. Bonds3

About 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane

3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64870693) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64870693
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccc(Cl)cc2Cl)CCCN1
InChIInChI=1S/C16H22Cl2N2/c1-16(13-4-5-13)11-20(8-2-7-19-16)10-12-3-6-14(17)9-15(12)18/h3,6,9,13,19H,2,4-5,7-8,10-11H2,1H3
InChIKeyRRPZCKOWWLBFKM-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64871685
1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64872279
3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64869909
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64871682
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
CID 64872286
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044
3-cyclopropyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazine
CID 64955002
3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
CID 64943180
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
11-[(2-chloro-4-methylphenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 106870402

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane (CID 64870693) is 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane is CC1(C2CC2)CN(Cc2ccc(Cl)cc2Cl)CCCN1.
What is the InChIKey of 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is RRPZCKOWWLBFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-16(13-4-5-13)11-20(8-2-7-19-16)10-12-3-6-14(17)9-15(12)18/h3,6,9,13,19H,2,4-5,7-8,10-11H2,1H3.
What are the key properties of 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane?
3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 313.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).