[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone

C18H28N4O — CID 99948127

IUPAC[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-19(2)16-6-4-15(5-7-16)18(23)22-9-8-17(14-22)21-12-10-20(3)11-13-21/h4-7,17H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyGZDVNZABBPQAHX-KRWDZBQOSA-N
MW316.45 g/mol
LogP1.21
Rot. Bonds3

About [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone

[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99948127) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99948127
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-19(2)16-6-4-15(5-7-16)18(23)22-9-8-17(14-22)21-12-10-20(3)11-13-21/h4-7,17H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyGZDVNZABBPQAHX-KRWDZBQOSA-N
XLogP1.21
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(dimethylamino)phenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704311
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288503
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
[4-(dimethylamino)phenyl]-[4-(1-hydroxypropyl)piperidin-1-yl]methanone
CID 112537605
[(3R)-3-aminopiperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 102983493
[4-(dimethylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662268
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 95309072
2-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 79612502
4-[4-(dimethylamino)benzoyl]piperazine-2-carboxamide
CID 78441973

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone (CID 99948127) is [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone is CN1CCN([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)CC1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is GZDVNZABBPQAHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N4O/c1-19(2)16-6-4-15(5-7-16)18(23)22-9-8-17(14-22)21-12-10-20(3)11-13-21/h4-7,17H,8-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 316.45 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99948127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).