1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride

C20H27Cl2N5O2 — CID 119874624

IUPAC1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)CCCCC1
InChIInChI=1S/C20H25N5O2.2ClH/c21-20(9-2-1-3-10-20)18(26)24-16-5-4-6-17(13-16)25-19(27)23-14-15-7-11-22-12-8-15;;/h4-8,11-13H,1-3,9-10,14,21H2,(H,24,26)(H2,23,25,27);2*1H
InChIKeyLGANBQXGBLGVLQ-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.85
Rot. Bonds5

About 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride

1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119874624) has the molecular formula C20H27Cl2N5O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119874624
Molecular FormulaC20H27Cl2N5O2
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)CCCCC1
InChIInChI=1S/C20H25N5O2.2ClH/c21-20(9-2-1-3-10-20)18(26)24-16-5-4-6-17(13-16)25-19(27)23-14-15-7-11-22-12-8-15;;/h4-8,11-13H,1-3,9-10,14,21H2,(H,24,26)(H2,23,25,27);2*1H
InChIKeyLGANBQXGBLGVLQ-UHFFFAOYSA-N
XLogP3.85
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-pyridin-4-ylcyclohexane-1-carboxamide;dihydrochloride
CID 119827128
1-amino-N-[3-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119755854
3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
CID 120503652
1-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]cyclohexane-1-carboxamide
CID 119287309
N-[(3-acetamidophenyl)methyl]-1-aminocyclopentane-1-carboxamide;hydrochloride
CID 119280076
4-[[(1-aminocyclopentanecarbonyl)amino]methyl]-N-pyridin-4-ylbenzamide
CID 119864752
1-amino-N-[3-(sulfamoylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119308070
1-amino-N-[3-(methoxymethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119288741
3-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119874592
1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119870422
1-amino-N-[3-(sulfamoylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119308071
3-[(1-aminocyclohexanecarbonyl)amino]benzoic acid
CID 61157848

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119874624) is 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride is Cl.Cl.NC1(C(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)CCCCC1.
What is the InChIKey of 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is LGANBQXGBLGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2ClH/c21-20(9-2-1-3-10-20)18(26)24-16-5-4-6-17(13-16)25-19(27)23-14-15-7-11-22-12-8-15;;/h4-8,11-13H,1-3,9-10,14,21H2,(H,24,26)(H2,23,25,27);2*1H.
What are the key properties of 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride?
1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 440.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119874624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).