[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C16H25N3O2 — CID 43251398

IUPAC[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CCCN)CC2)c1O
InChIInChI=1S/C16H25N3O2/c1-13-5-2-6-14(15(13)20)16(21)19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,20H,3-4,7-12,17H2,1H3
InChIKeyJWQXUZRGCHTECE-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.20
Rot. Bonds4

About [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 43251398) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID43251398
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CCCN)CC2)c1O
InChIInChI=1S/C16H25N3O2/c1-13-5-2-6-14(15(13)20)16(21)19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,20H,3-4,7-12,17H2,1H3
InChIKeyJWQXUZRGCHTECE-UHFFFAOYSA-N
XLogP1.20
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114343086
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103853554
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 43251398) is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(CCCN)CC2)c1O.
What is the InChIKey of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is JWQXUZRGCHTECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-5-2-6-14(15(13)20)16(21)19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,20H,3-4,7-12,17H2,1H3.
What are the key properties of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 43251398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).