1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C18H28N4O — CID 119416822

IUPAC1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2cccc(C(=O)N3CCCNCC3)c2)CC1
InChIInChI=1S/C18H28N4O/c1-20-10-12-21(13-11-20)15-16-4-2-5-17(14-16)18(23)22-8-3-6-19-7-9-22/h2,4-5,14,19H,3,6-13,15H2,1H3
InChIKeyPDWJTXJDTSFMSP-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.87
Rot. Bonds3

About 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 119416822) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID119416822
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2cccc(C(=O)N3CCCNCC3)c2)CC1
InChIInChI=1S/C18H28N4O/c1-20-10-12-21(13-11-20)15-16-4-2-5-17(14-16)18(23)22-8-3-6-19-7-9-22/h2,4-5,14,19H,3,6-13,15H2,1H3
InChIKeyPDWJTXJDTSFMSP-UHFFFAOYSA-N
XLogP0.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
(3-hydroxypiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 111536594
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1-[[3-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146763
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119418191

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 119416822) is 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is CN1CCN(Cc2cccc(C(=O)N3CCCNCC3)c2)CC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is PDWJTXJDTSFMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20-10-12-21(13-11-20)15-16-4-2-5-17(14-16)18(23)22-8-3-6-19-7-9-22/h2,4-5,14,19H,3,6-13,15H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 316.45 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 119416822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).