1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one

C24H31N3O2 — CID 174793617

IUPAC1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C)CC1N(c1ccc(OCc2ccccc2)cc1)C1CC1
InChIInChI=1S/C24H31N3O2/c1-3-24(28)26-16-15-25(2)17-23(26)27(20-9-10-20)21-11-13-22(14-12-21)29-18-19-7-5-4-6-8-19/h4-8,11-14,20,23H,3,9-10,15-18H2,1-2H3
InChIKeyMGRMRGXERHORAK-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.74
Rot. Bonds7

About 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one

1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one (PubChem CID 174793617) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one
PubChem CID174793617
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C)CC1N(c1ccc(OCc2ccccc2)cc1)C1CC1
InChIInChI=1S/C24H31N3O2/c1-3-24(28)26-16-15-25(2)17-23(26)27(20-9-10-20)21-11-13-22(14-12-21)29-18-19-7-5-4-6-8-19/h4-8,11-14,20,23H,3,9-10,15-18H2,1-2H3
InChIKeyMGRMRGXERHORAK-UHFFFAOYSA-N
XLogP3.74
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-(4-phenylmethoxyphenyl)carbamic acid
CID 67143911
5-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-3-methyl-5-oxopentanamide
CID 70064602
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-ethyl-1-(4-phenylmethoxyphenyl)urea
CID 67835509
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119644698
2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-(2,4-dimethylpiperazin-1-yl)-2-phenoxyethanone
CID 110707763
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708
1-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1-(4-phenylmethoxyphenyl)urea
CID 70391991
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one (CID 174793617) is 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C)CC1N(c1ccc(OCc2ccccc2)cc1)C1CC1.
What is the InChIKey of 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one?
The InChIKey is MGRMRGXERHORAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-24(28)26-16-15-25(2)17-23(26)27(20-9-10-20)21-11-13-22(14-12-21)29-18-19-7-5-4-6-8-19/h4-8,11-14,20,23H,3,9-10,15-18H2,1-2H3.
What are the key properties of 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one?
1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-cyclopropyl-4-phenylmethoxyanilino)-4-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 174793617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).