2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one

C10H17ClN2O — CID 131059736

IUPAC2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCN(CC)CC1
InChIInChI=1S/C10H17ClN2O/c1-3-12-5-4-6-13(8-7-12)10(14)9(2)11/h2-8H2,1H3
InChIKeyFPHNRPMJTBHTII-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.29
Rot. Bonds2

About 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one

2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 131059736) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID131059736
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCN(CC)CC1
InChIInChI=1S/C10H17ClN2O/c1-3-12-5-4-6-13(8-7-12)10(14)9(2)11/h2-8H2,1H3
InChIKeyFPHNRPMJTBHTII-UHFFFAOYSA-N
XLogP1.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 131059736) is 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one is C=C(Cl)C(=O)N1CCCN(CC)CC1.
What is the InChIKey of 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is FPHNRPMJTBHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-3-12-5-4-6-13(8-7-12)10(14)9(2)11/h2-8H2,1H3.
What are the key properties of 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one?
2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 216.71 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).