1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane

C14H21ClN2O — CID 64943773

IUPAC1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc(OC)c(Cl)c2)CCCN1
InChIInChI=1S/C14H21ClN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-14(18-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyJPCSGNFZHRPVMW-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.93
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane

1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane (PubChem CID 64943773) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
PubChem CID64943773
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc(OC)c(Cl)c2)CCCN1
InChIInChI=1S/C14H21ClN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-14(18-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyJPCSGNFZHRPVMW-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane (CID 64943773) is 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane is CCC1CN(c2ccc(OC)c(Cl)c2)CCCN1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane?
The InChIKey is JPCSGNFZHRPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-11-10-17(8-4-7-16-11)12-5-6-14(18-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane?
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane has a molecular weight of 268.79 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 64943773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).