2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride

C25H36Cl2N4O2 — CID 122641223

IUPAC2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CCC(NCc2cnn(CC(=O)O)c2)CC1.Cl.Cl
InChIInChI=1S/C25H34N4O2.2ClH/c1-2-20(12-18-6-4-3-5-7-18)23-13-24(23)28-22-10-8-21(9-11-22)26-14-19-15-27-29(16-19)17-25(30)31;;/h3-7,12,15-16,21-24,26,28H,2,8-11,13-14,17H2,1H3,(H,30,31);2*1H/b20-12+;;
InChIKeyRKEBFHKKZMQOKE-FPIMHUBQSA-N
MW495.50 g/mol
LogP4.68
Rot. Bonds10

About 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride

2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride (PubChem CID 122641223) has the molecular formula C25H36Cl2N4O2 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
PubChem CID122641223
Molecular FormulaC25H36Cl2N4O2
Molecular Weight495.50 g/mol
Exact Mass494.22
IUPAC Name2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CCC(NCc2cnn(CC(=O)O)c2)CC1.Cl.Cl
InChIInChI=1S/C25H34N4O2.2ClH/c1-2-20(12-18-6-4-3-5-7-18)23-13-24(23)28-22-10-8-21(9-11-22)26-14-19-15-27-29(16-19)17-25(30)31;;/h3-7,12,15-16,21-24,26,28H,2,8-11,13-14,17H2,1H3,(H,30,31);2*1H/b20-12+;;
InChIKeyRKEBFHKKZMQOKE-FPIMHUBQSA-N
XLogP4.68
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride 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

2-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid
CID 122641381
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
N-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 138677759
1-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122641119
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 138677720
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641260
[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride (CID 122641223) is 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride is CC/C(=C\c1ccccc1)C1CC1NC1CCC(NCc2cnn(CC(=O)O)c2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride?
The InChIKey is RKEBFHKKZMQOKE-FPIMHUBQSA-N. The full InChI is InChI=1S/C25H34N4O2.2ClH/c1-2-20(12-18-6-4-3-5-7-18)23-13-24(23)28-22-10-8-21(9-11-22)26-14-19-15-27-29(16-19)17-25(30)31;;/h3-7,12,15-16,21-24,26,28H,2,8-11,13-14,17H2,1H3,(H,30,31);2*1H/b20-12+;;.
What are the key properties of 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride?
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride has a molecular weight of 495.50 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 122641223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).