N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine

C24H38N4 — CID 137026430

IUPACN'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC1=CCC(C)/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)N1
InChIInChI=1S/C24H38N4/c1-19-9-10-20(2)28-24(19)27-18-22-13-11-21(12-14-22)17-25-15-6-16-26-23-7-4-3-5-8-23/h10-14,19,23,25-26H,3-9,15-18H2,1-2H3,(H,27,28)
InChIKeyZQGLBYWVXRTZHR-UHFFFAOYSA-N
MW382.60 g/mol
LogP4.52
Rot. Bonds9

About N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine

N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 137026430) has the molecular formula C24H38N4 and a molecular weight of 382.60 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine
PubChem CID137026430
Molecular FormulaC24H38N4
Molecular Weight382.60 g/mol
Exact Mass382.31
IUPAC NameN'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC1=CCC(C)/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)N1
InChIInChI=1S/C24H38N4/c1-19-9-10-20(2)28-24(19)27-18-22-13-11-21(12-14-22)17-25-15-6-16-26-23-7-4-3-5-8-23/h10-14,19,23,25-26H,3-9,15-18H2,1-2H3,(H,27,28)
InChIKeyZQGLBYWVXRTZHR-UHFFFAOYSA-N
XLogP4.52
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-cyclohexyl-N-[[4-[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 171352452
1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one
CID 163703708
N'-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 113410382
N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810069
N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine
CID 15602979
N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
CID 15602877
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
CID 154969306
N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
CID 121321932
N-benzyl-N'-cyclobutylethane-1,2-diamine
CID 71627766
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N'-cyclopentyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 142036010
3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 137026430) is N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine is CC1=CCC(C)/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)N1.
What is the InChIKey of N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is ZQGLBYWVXRTZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4/c1-19-9-10-20(2)28-24(19)27-18-22-13-11-21(12-14-22)17-25-15-6-16-26-23-7-4-3-5-8-23/h10-14,19,23,25-26H,3-9,15-18H2,1-2H3,(H,27,28).
What are the key properties of N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine?
N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 382.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[[4-[[(3,6-dimethyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 137026430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).