1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol

C26H37Cl2FN4O3 — CID 145307869

IUPAC1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
SMILESCCN.CN1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)CC1.CO.Fc1ccc(C2CC2)cc1
InChIInChI=1S/C14H17Cl2N3O2.C9H9F.C2H7N.CH4O/c1-18-4-6-19(7-5-18)13(20)9-17-14(21)10-2-3-11(15)12(16)8-10;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3;1-2/h2-3,8H,4-7,9H2,1H3,(H,17,21);3-7H,1-2H2;2-3H2,1H3;2H,1H3
InChIKeyPHSBVJIHXRCCCL-UHFFFAOYSA-N
MW543.51 g/mol
LogP3.77
Rot. Bonds4

About 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol

1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol (PubChem CID 145307869) has the molecular formula C26H37Cl2FN4O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol.

Molecular Properties

Compound Name1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
PubChem CID145307869
Molecular FormulaC26H37Cl2FN4O3
Molecular Weight543.51 g/mol
Exact Mass542.22
IUPAC Name1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
SMILESCCN.CN1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)CC1.CO.Fc1ccc(C2CC2)cc1
InChIInChI=1S/C14H17Cl2N3O2.C9H9F.C2H7N.CH4O/c1-18-4-6-19(7-5-18)13(20)9-17-14(21)10-2-3-11(15)12(16)8-10;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3;1-2/h2-3,8H,4-7,9H2,1H3,(H,17,21);3-7H,1-2H2;2-3H2,1H3;2H,1H3
InChIKeyPHSBVJIHXRCCCL-UHFFFAOYSA-N
XLogP3.77
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 119373866
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 145139153
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119484282
3,4-dichloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 78803732
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide
CID 86846006
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
CID 145139063
3,4-dichloro-N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 119622615
N-[2-[3-(4-acetylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 59764623
3,4-dichloro-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 35514698
3,4-dichloro-N-[2-[3-[4-(4-cyanophenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59764905

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol?
The IUPAC name of 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol (CID 145307869) is 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol.
What is the SMILES notation for 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol?
The canonical SMILES for 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol is CCN.CN1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)CC1.CO.Fc1ccc(C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol?
The InChIKey is PHSBVJIHXRCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2.C9H9F.C2H7N.CH4O/c1-18-4-6-19(7-5-18)13(20)9-17-14(21)10-2-3-11(15)12(16)8-10;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3;1-2/h2-3,8H,4-7,9H2,1H3,(H,17,21);3-7H,1-2H2;2-3H2,1H3;2H,1H3.
What are the key properties of 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol?
1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol has a molecular weight of 543.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol is sourced from PubChem (CID 145307869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).