1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride

C32H58Cl2N6O2 — CID 512375

IUPAC1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1ccc(C(=O)NCCCCNCCNC2CCCCC2)cc1
InChIInChI=1S/C32H56N6O2.2ClH/c39-31(37-21-9-7-19-33-23-25-35-29-11-3-1-4-12-29)27-15-17-28(18-16-27)32(40)38-22-10-8-20-34-24-26-36-30-13-5-2-6-14-30;;/h15-18,29-30,33-36H,1-14,19-26H2,(H,37,39)(H,38,40);2*1H
InChIKeyBJWIZZNPMQUFGC-UHFFFAOYSA-N
MW629.76 g/mol
LogP4.57
Rot. Bonds20

About 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride

1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride (PubChem CID 512375) has the molecular formula C32H58Cl2N6O2 and a molecular weight of 629.76 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
PubChem CID512375
Molecular FormulaC32H58Cl2N6O2
Molecular Weight629.76 g/mol
Exact Mass628.40
IUPAC Name1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1ccc(C(=O)NCCCCNCCNC2CCCCC2)cc1
InChIInChI=1S/C32H56N6O2.2ClH/c39-31(37-21-9-7-19-33-23-25-35-29-11-3-1-4-12-29)27-15-17-28(18-16-27)32(40)38-22-10-8-20-34-24-26-36-30-13-5-2-6-14-30;;/h15-18,29-30,33-36H,1-14,19-26H2,(H,37,39)(H,38,40);2*1H
InChIKeyBJWIZZNPMQUFGC-UHFFFAOYSA-N
XLogP4.57
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride with MolForge

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Related Compounds

N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride
CID 139937467
4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide
CID 139937742
N-[2-(cycloheptylamino)ethyl]-4-iodobenzamide
CID 115306464
N-[2-(cycloheptylamino)ethyl]-4-(3-methoxypropoxy)benzamide
CID 119620313
N-[2-(cycloheptylamino)ethyl]-4-(methoxymethyl)benzamide
CID 119620956
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-[2-(cycloheptylamino)ethyl]-4-(sulfamoylmethyl)benzamide
CID 119619320
4-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596460
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
N-[2-(cycloheptylamino)ethyl]-2-oxo-1H-pyridine-4-carboxamide;hydrochloride
CID 119619715
N-[2-(cycloheptylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119621364
N-[2-(cycloheptylamino)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide;dihydrochloride
CID 119620729

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride (CID 512375) is 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride is Cl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1ccc(C(=O)NCCCCNCCNC2CCCCC2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride?
The InChIKey is BJWIZZNPMQUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O2.2ClH/c39-31(37-21-9-7-19-33-23-25-35-29-11-3-1-4-12-29)27-15-17-28(18-16-27)32(40)38-22-10-8-20-34-24-26-36-30-13-5-2-6-14-30;;/h15-18,29-30,33-36H,1-14,19-26H2,(H,37,39)(H,38,40);2*1H.
What are the key properties of 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride?
1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride has a molecular weight of 629.76 g/mol, XLogP of 4.57, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride is sourced from PubChem (CID 512375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).