[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone

C14H21N3O3 — CID 114343086

IUPAC[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESNCCN1CCCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H21N3O3/c15-5-8-16-6-2-7-17(10-9-16)14(20)11-3-1-4-12(18)13(11)19/h1,3-4,18-19H,2,5-10,15H2
InChIKeyCWPZHHSDLORJIZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.20
Rot. Bonds3

About [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 114343086) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID114343086
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESNCCN1CCCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H21N3O3/c15-5-8-16-6-2-7-17(10-9-16)14(20)11-3-1-4-12(18)13(11)19/h1,3-4,18-19H,2,5-10,15H2
InChIKeyCWPZHHSDLORJIZ-UHFFFAOYSA-N
XLogP0.20
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 43251398
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114344301
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674348
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone (CID 114343086) is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone is NCCN1CCCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is CWPZHHSDLORJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-5-8-16-6-2-7-17(10-9-16)14(20)11-3-1-4-12(18)13(11)19/h1,3-4,18-19H,2,5-10,15H2.
What are the key properties of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone?
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 279.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114343086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).