1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C15H27N3O2 — CID 63131526

IUPAC1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(C)CCCNC2)CC1
InChIInChI=1S/C15H27N3O2/c1-3-13(19)17-8-5-9-18(11-10-17)14(20)15(2)6-4-7-16-12-15/h16H,3-12H2,1-2H3
InChIKeyBTLVTAVOVORNIF-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.85
Rot. Bonds2

About 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 63131526) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID63131526
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(C)CCCNC2)CC1
InChIInChI=1S/C15H27N3O2/c1-3-13(19)17-8-5-9-18(11-10-17)14(20)15(2)6-4-7-16-12-15/h16H,3-12H2,1-2H3
InChIKeyBTLVTAVOVORNIF-UHFFFAOYSA-N
XLogP0.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(3-methylpyrrolidin-3-yl)methanone
CID 130547014
(4-cyclopropylpiperazin-1-yl)-(3-methylpiperidin-3-yl)methanone
CID 63131559
(3-methylpiperidin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 63132368
(4-cyclopentylpiperazin-1-yl)-(3-methylpiperidin-3-yl)methanone
CID 63133084
1-methyl-4-(3-methylpiperidine-3-carbonyl)piperazin-2-one
CID 64681617
azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119669541
1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 65465983
(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 63142520
N-[1-(3-methylpiperidine-3-carbonyl)piperidin-4-yl]butanamide
CID 63131758
1-(3-methylpiperidine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63137762
N-[1-(3-methylpiperidine-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide;hydrochloride
CID 119944157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 63131526) is 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2(C)CCCNC2)CC1.
What is the InChIKey of 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is BTLVTAVOVORNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-13(19)17-8-5-9-18(11-10-17)14(20)15(2)6-4-7-16-12-15/h16H,3-12H2,1-2H3.
What are the key properties of 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 281.40 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 63131526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).