1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

C19H32Cl2N4O — CID 119417381

IUPAC1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCc1cccc(N2CCN(CCC(=O)N3CCCNCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O.2ClH/c1-17-4-2-5-18(16-17)22-14-12-21(13-15-22)10-6-19(24)23-9-3-7-20-8-11-23;;/h2,4-5,16,20H,3,6-15H2,1H3;2*1H
InChIKeyLVDSVWAIMAGGGC-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.17
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119417381) has the molecular formula C19H32Cl2N4O and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119417381
Molecular FormulaC19H32Cl2N4O
Molecular Weight403.40 g/mol
Exact Mass402.20
IUPAC Name1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCc1cccc(N2CCN(CCC(=O)N3CCCNCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O.2ClH/c1-17-4-2-5-18(16-17)22-14-12-21(13-15-22)10-6-19(24)23-9-3-7-20-8-11-23;;/h2,4-5,16,20H,3,6-15H2,1H3;2*1H
InChIKeyLVDSVWAIMAGGGC-UHFFFAOYSA-N
XLogP2.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119418032
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119647186
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119663793
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
1-(2-ethylpiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029372
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
1-(3-methylphenyl)-4-(2-piperidin-4-ylethyl)piperazine;dihydrochloride
CID 120663604
3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;dihydrochloride
CID 119513309
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119417381) is 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is Cc1cccc(N2CCN(CCC(=O)N3CCCNCC3)CC2)c1.Cl.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is LVDSVWAIMAGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.2ClH/c1-17-4-2-5-18(16-17)22-14-12-21(13-15-22)10-6-19(24)23-9-3-7-20-8-11-23;;/h2,4-5,16,20H,3,6-15H2,1H3;2*1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 403.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119417381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).