(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H17Cl2IN2O2 — CID 63308214

IUPAC(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCCN(CCO)CC1
InChIInChI=1S/C14H17Cl2IN2O2/c15-10-8-11(13(17)12(16)9-10)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7H2
InChIKeyHAJMMBWBWPBSNJ-UHFFFAOYSA-N
MW443.11 g/mol
LogP2.74
Rot. Bonds3

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

(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 63308214) has the molecular formula C14H17Cl2IN2O2 and a molecular weight of 443.11 g/mol. Its IUPAC name is (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID63308214
Molecular FormulaC14H17Cl2IN2O2
Molecular Weight443.11 g/mol
Exact Mass441.97
IUPAC Name(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCCN(CCO)CC1
InChIInChI=1S/C14H17Cl2IN2O2/c15-10-8-11(13(17)12(16)9-10)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7H2
InChIKeyHAJMMBWBWPBSNJ-UHFFFAOYSA-N
XLogP2.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391607
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226292
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434
(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 63308214) is (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1I)N1CCCN(CCO)CC1.
What is the InChIKey of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HAJMMBWBWPBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2IN2O2/c15-10-8-11(13(17)12(16)9-10)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7H2.
What are the key properties of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 443.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 63308214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).