1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone

C17H25N3O — CID 119417788

IUPAC1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCCC2)c1)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c21-17(20-11-4-7-18-8-12-20)16-6-3-5-15(13-16)14-19-9-1-2-10-19/h3,5-6,13,18H,1-2,4,7-12,14H2
InChIKeyCKWBBNUBJCAPQX-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.72
Rot. Bonds3

About 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone

1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 119417788) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID119417788
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCCC2)c1)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c21-17(20-11-4-7-18-8-12-20)16-6-3-5-15(13-16)14-19-9-1-2-10-19/h3,5-6,13,18H,1-2,4,7-12,14H2
InChIKeyCKWBBNUBJCAPQX-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
1-[[3-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146763
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 119417788) is 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone is O=C(c1cccc(CN2CCCC2)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is CKWBBNUBJCAPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(20-11-4-7-18-8-12-20)16-6-3-5-15(13-16)14-19-9-1-2-10-19/h3,5-6,13,18H,1-2,4,7-12,14H2.
What are the key properties of 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone?
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 287.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 119417788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).