5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride

C25H33Cl2N3O2 — CID 138677720

IUPAC5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NCC1CC(NCc2ccc(C(=O)O)nc2)C1.Cl.Cl
InChIInChI=1S/C25H31N3O2.2ClH/c1-2-20(10-17-6-4-3-5-7-17)22-13-24(22)28-16-19-11-21(12-19)26-14-18-8-9-23(25(29)30)27-15-18;;/h3-10,15,19,21-22,24,26,28H,2,11-14,16H2,1H3,(H,29,30);2*1H/b20-10+;;
InChIKeyQMDRRDKUIUEWSU-QOFFZXOYSA-N
MW478.46 g/mol
LogP4.96
Rot. Bonds10

About 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride

5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride (PubChem CID 138677720) has the molecular formula C25H33Cl2N3O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
PubChem CID138677720
Molecular FormulaC25H33Cl2N3O2
Molecular Weight478.46 g/mol
Exact Mass477.19
IUPAC Name5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NCC1CC(NCc2ccc(C(=O)O)nc2)C1.Cl.Cl
InChIInChI=1S/C25H31N3O2.2ClH/c1-2-20(10-17-6-4-3-5-7-17)22-13-24(22)28-16-19-11-21(12-19)26-14-18-8-9-23(25(29)30)27-15-18;;/h3-10,15,19,21-22,24,26,28H,2,11-14,16H2,1H3,(H,29,30);2*1H/b20-10+;;
InChIKeyQMDRRDKUIUEWSU-QOFFZXOYSA-N
XLogP4.96
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
CID 122641223
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 122641315
2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
CID 135351344
trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
CID 135351491
N-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 138677759
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 122650162
N-[[2-(aminomethyl)-1,3-oxazol-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
CID 135351406

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride (CID 138677720) is 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride is CC/C(=C\c1ccccc1)C1CC1NCC1CC(NCc2ccc(C(=O)O)nc2)C1.Cl.Cl.
What is the InChIKey of 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The InChIKey is QMDRRDKUIUEWSU-QOFFZXOYSA-N. The full InChI is InChI=1S/C25H31N3O2.2ClH/c1-2-20(10-17-6-4-3-5-7-17)22-13-24(22)28-16-19-11-21(12-19)26-14-18-8-9-23(25(29)30)27-15-18;;/h3-10,15,19,21-22,24,26,28H,2,11-14,16H2,1H3,(H,29,30);2*1H/b20-10+;;.
What are the key properties of 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride has a molecular weight of 478.46 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 138677720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).