1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone

C18H28N4O — CID 119486223

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
SMILESCN1CCN(C(C(=O)N2CCC(CN)C2)c2ccccc2)CC1
InChIInChI=1S/C18H28N4O/c1-20-9-11-21(12-10-20)17(16-5-3-2-4-6-16)18(23)22-8-7-15(13-19)14-22/h2-6,15,17H,7-14,19H2,1H3
InChIKeyMTXWGPKFZPEKFO-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.78
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone (PubChem CID 119486223) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
PubChem CID119486223
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
SMILESCN1CCN(C(C(=O)N2CCC(CN)C2)c2ccccc2)CC1
InChIInChI=1S/C18H28N4O/c1-20-9-11-21(12-10-20)17(16-5-3-2-4-6-16)18(23)22-8-7-15(13-19)14-22/h2-6,15,17H,7-14,19H2,1H3
InChIKeyMTXWGPKFZPEKFO-UHFFFAOYSA-N
XLogP0.78
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxylic acid
CID 119349525
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119579647
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119412296
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
ethyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carbonyl]amino]acetate
CID 71845794
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 104899026
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone (CID 119486223) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone is CN1CCN(C(C(=O)N2CCC(CN)C2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The InChIKey is MTXWGPKFZPEKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20-9-11-21(12-10-20)17(16-5-3-2-4-6-16)18(23)22-8-7-15(13-19)14-22/h2-6,15,17H,7-14,19H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 316.45 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 119486223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).