N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide

C16H25N3O2 — CID 139640142

IUPACN-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
SMILESCC(=O)NC1CN(C)CCN(Cc2cccc(CO)c2)C1
InChIInChI=1S/C16H25N3O2/c1-13(21)17-16-10-18(2)6-7-19(11-16)9-14-4-3-5-15(8-14)12-20/h3-5,8,16,20H,6-7,9-12H2,1-2H3,(H,17,21)
InChIKeySSDBONXOAOMXKR-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.43
Rot. Bonds4

About N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide

N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide (PubChem CID 139640142) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
PubChem CID139640142
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
SMILESCC(=O)NC1CN(C)CCN(Cc2cccc(CO)c2)C1
InChIInChI=1S/C16H25N3O2/c1-13(21)17-16-10-18(2)6-7-19(11-16)9-14-4-3-5-15(8-14)12-20/h3-5,8,16,20H,6-7,9-12H2,1-2H3,(H,17,21)
InChIKeySSDBONXOAOMXKR-UHFFFAOYSA-N
XLogP0.43
TPSA55.81 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 ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640144
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
N-[1-methyl-4-[[3-(2-oxopropyl)phenyl]methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640143
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-2,3-dihydroindole-1-carboxamide
CID 10808784
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
N-(4-aminocyclohexyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119477158
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 110921338
(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 136529481

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide?
The IUPAC name of N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide (CID 139640142) is N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide.
What is the SMILES notation for N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide?
The canonical SMILES for N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide is CC(=O)NC1CN(C)CCN(Cc2cccc(CO)c2)C1.
What is the InChIKey of N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide?
The InChIKey is SSDBONXOAOMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(21)17-16-10-18(2)6-7-19(11-16)9-14-4-3-5-15(8-14)12-20/h3-5,8,16,20H,6-7,9-12H2,1-2H3,(H,17,21).
What are the key properties of N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide?
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide has a molecular weight of 291.39 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide is sourced from PubChem (CID 139640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).