(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H19Cl2N3O2 — CID 107218154

IUPAC(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1c(Cl)cc(C(=O)N2CCCN(CCO)CC2)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c15-11-8-10(9-12(16)13(11)17)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyRJYKZXLNFJYBEB-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.72
Rot. Bonds3

About (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107218154) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107218154
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Name(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1c(Cl)cc(C(=O)N2CCCN(CCO)CC2)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c15-11-8-10(9-12(16)13(11)17)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyRJYKZXLNFJYBEB-UHFFFAOYSA-N
XLogP1.72
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226309
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107218154) is (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Nc1c(Cl)cc(C(=O)N2CCCN(CCO)CC2)cc1Cl.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RJYKZXLNFJYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c15-11-8-10(9-12(16)13(11)17)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2.
What are the key properties of (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 332.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107218154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).