2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one

C21H42N4O — CID 166925871

IUPAC2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCCN1CCCN(C(C)(C)CN2CCCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H42N4O/c1-6-9-22-10-8-13-25(17-15-22)21(4,5)18-23-11-7-12-24(16-14-23)20(26)19(2)3/h19H,6-18H2,1-5H3
InChIKeyXNLOVTAWBJXUTL-UHFFFAOYSA-N
MW366.59 g/mol
LogP2.37
Rot. Bonds6

About 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 166925871) has the molecular formula C21H42N4O and a molecular weight of 366.59 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID166925871
Molecular FormulaC21H42N4O
Molecular Weight366.59 g/mol
Exact Mass366.34
IUPAC Name2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCCN1CCCN(C(C)(C)CN2CCCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H42N4O/c1-6-9-22-10-8-13-25(17-15-22)21(4,5)18-23-11-7-12-24(16-14-23)20(26)19(2)3/h19H,6-18H2,1-5H3
InChIKeyXNLOVTAWBJXUTL-UHFFFAOYSA-N
XLogP2.37
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-amino-2-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119738915
1-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]propan-1-one
CID 138531752
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 80665419
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
N-propan-2-yl-4-propylpiperazine-1-carboxamide
CID 17185062
3,3-dimethyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-2-one
CID 110709718
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
1-(2-methylpentan-2-yl)-4-propylpiperazine
CID 170790911
2-amino-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119297853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one (CID 166925871) is 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one is CCCN1CCCN(C(C)(C)CN2CCCN(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XNLOVTAWBJXUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O/c1-6-9-22-10-8-13-25(17-15-22)21(4,5)18-23-11-7-12-24(16-14-23)20(26)19(2)3/h19H,6-18H2,1-5H3.
What are the key properties of 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 366.59 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-methyl-2-(4-propyl-1,4-diazepan-1-yl)propyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 166925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).