(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C13H18ClN3O2 — CID 66483588

IUPAC(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccncc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClN3O2/c14-12-10-15-3-2-11(12)13(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyXEYFWUWDFDOJFJ-UHFFFAOYSA-N
MW283.76 g/mol
LogP0.88
Rot. Bonds3

About (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 66483588) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID66483588
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccncc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClN3O2/c14-12-10-15-3-2-11(12)13(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyXEYFWUWDFDOJFJ-UHFFFAOYSA-N
XLogP0.88
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226292
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
(3-chloro-4-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66464424
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 66483588) is (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccncc1Cl)N1CCCN(CCO)CC1.
What is the InChIKey of (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XEYFWUWDFDOJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-12-10-15-3-2-11(12)13(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2.
What are the key properties of (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 283.76 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 66483588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).