1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one

C21H33N3O — CID 119399409

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCCN(Cc2ccccc2)CC1)C1CCCNC1
InChIInChI=1S/C21H33N3O/c1-18(20-9-5-10-22-16-20)15-21(25)24-12-6-11-23(13-14-24)17-19-7-3-2-4-8-19/h2-4,7-8,18,20,22H,5-6,9-17H2,1H3
InChIKeyMDONZRBYXSBFGP-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one

1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one (PubChem CID 119399409) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
PubChem CID119399409
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCCN(Cc2ccccc2)CC1)C1CCCNC1
InChIInChI=1S/C21H33N3O/c1-18(20-9-5-10-22-16-20)15-21(25)24-12-6-11-23(13-14-24)17-19-7-3-2-4-8-19/h2-4,7-8,18,20,22H,5-6,9-17H2,1H3
InChIKeyMDONZRBYXSBFGP-UHFFFAOYSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
N-[(1-benzylpiperidin-4-yl)methyl]-3-piperidin-3-ylbutanamide
CID 119864188
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119834174
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119881221
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one (CID 119399409) is 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCCN(Cc2ccccc2)CC1)C1CCCNC1.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one?
The InChIKey is MDONZRBYXSBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-18(20-9-5-10-22-16-20)15-21(25)24-12-6-11-23(13-14-24)17-19-7-3-2-4-8-19/h2-4,7-8,18,20,22H,5-6,9-17H2,1H3.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one?
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one has a molecular weight of 343.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119399409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).