[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone

C12H21ClN2O — CID 63394830

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN2O/c1-10-9-11(10)12(16)15-5-2-4-14(6-3-13)7-8-15/h10-11H,2-9H2,1H3
InChIKeyJPDQJZMMVYAZAQ-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.42
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone (PubChem CID 63394830) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
PubChem CID63394830
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN2O/c1-10-9-11(10)12(16)15-5-2-4-14(6-3-13)7-8-15/h10-11H,2-9H2,1H3
InChIKeyJPDQJZMMVYAZAQ-UHFFFAOYSA-N
XLogP1.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 43416228
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81327717
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107183870
2-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]ethanethioamide
CID 63336059
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 63394368
[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65159539
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2-bicyclo[2.2.1]heptanyl)methanone
CID 61364523
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062
[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 166314413
2-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792822

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone (CID 63394830) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone is CC1CC1C(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone?
The InChIKey is JPDQJZMMVYAZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-10-9-11(10)12(16)15-5-2-4-14(6-3-13)7-8-15/h10-11H,2-9H2,1H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone has a molecular weight of 244.77 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone is sourced from PubChem (CID 63394830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).