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

C21H26N2O3 — CID 70764595

IUPAC(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(O)c1O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-19-11-4-10-18(20(19)25)21(26)23-14-6-13-22(15-16-23)12-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,24-25H,5-6,9,12-16H2
InChIKeyMKPZDGNLUZBCLH-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.88
Rot. Bonds5

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

(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70764595) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID70764595
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(O)c1O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-19-11-4-10-18(20(19)25)21(26)23-14-6-13-22(15-16-23)12-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,24-25H,5-6,9,12-16H2
InChIKeyMKPZDGNLUZBCLH-UHFFFAOYSA-N
XLogP2.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114343086
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
(2-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 6422948
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 43251398
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70704384
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 155944969
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 70764595) is (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(O)c1O)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MKPZDGNLUZBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19-11-4-10-18(20(19)25)21(26)23-14-6-13-22(15-16-23)12-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,24-25H,5-6,9,12-16H2.
What are the key properties of (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70764595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).