1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione

C20H29N3O4 — CID 110611602

IUPAC1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)N2CCN(C(=O)CCN(C)C)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-21(2)10-9-20(26)23-13-11-22(12-14-23)19(25)8-7-18(24)16-5-4-6-17(15-16)27-3/h4-6,15H,7-14H2,1-3H3
InChIKeyYTTVGSHWIZDHIN-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.28
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione (PubChem CID 110611602) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione
PubChem CID110611602
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)N2CCN(C(=O)CCN(C)C)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-21(2)10-9-20(26)23-13-11-22(12-14-23)19(25)8-7-18(24)16-5-4-6-17(15-16)27-3/h4-6,15H,7-14H2,1-3H3
InChIKeyYTTVGSHWIZDHIN-UHFFFAOYSA-N
XLogP1.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110416061
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 110603342
3-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 2751547
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
1-(3,3-dimethylmorpholin-4-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110624362
1-(3-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207254
N-cycloheptyl-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779474
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 50779419
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 38047605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione (CID 110611602) is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione is COc1cccc(C(=O)CCC(=O)N2CCN(C(=O)CCN(C)C)CC2)c1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione?
The InChIKey is YTTVGSHWIZDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-21(2)10-9-20(26)23-13-11-22(12-14-23)19(25)8-7-18(24)16-5-4-6-17(15-16)27-3/h4-6,15H,7-14H2,1-3H3.
What are the key properties of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione?
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione has a molecular weight of 375.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 110611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).