[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone

C16H25N3O2 — CID 43252011

IUPAC[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
SMILESCC(CN)CN1CCCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(11-17)12-18-7-2-8-19(10-9-18)16(21)14-3-5-15(20)6-4-14/h3-6,13,20H,2,7-12,17H2,1H3
InChIKeyCEDQSHKPSJTATM-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.13
Rot. Bonds4

About [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone

[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone (PubChem CID 43252011) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID43252011
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
SMILESCC(CN)CN1CCCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(11-17)12-18-7-2-8-19(10-9-18)16(21)14-3-5-15(20)6-4-14/h3-6,13,20H,2,7-12,17H2,1H3
InChIKeyCEDQSHKPSJTATM-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 43251972
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 43252022
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674352
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 66129227
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 43251946
[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86800221
[4-(aminomethyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831579
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone (CID 43252011) is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone is CC(CN)CN1CCCN(C(=O)c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is CEDQSHKPSJTATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(11-17)12-18-7-2-8-19(10-9-18)16(21)14-3-5-15(20)6-4-14/h3-6,13,20H,2,7-12,17H2,1H3.
What are the key properties of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 43252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).