trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine

C26H33N5 — CID 59989995

IUPACtrans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
SMILESc1ccc(CNCc2ccc(CN[C@H]3CCCC[C@@H]3NCc3ccccn3)cc2)nc1
InChIInChI=1S/C26H33N5/c1-2-10-26(31-20-24-8-4-6-16-29-24)25(9-1)30-18-22-13-11-21(12-14-22)17-27-19-23-7-3-5-15-28-23/h3-8,11-16,25-27,30-31H,1-2,9-10,17-20H2/t25-,26-/m0/s1
InChIKeyCDMFTKAEGNWFCH-UIOOFZCWSA-N
MW415.59 g/mol
LogP3.96
Rot. Bonds10

About trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine

trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine (PubChem CID 59989995) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
PubChem CID59989995
Molecular FormulaC26H33N5
Molecular Weight415.59 g/mol
Exact Mass415.27
IUPAC Nametrans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
SMILESc1ccc(CNCc2ccc(CN[C@H]3CCCC[C@@H]3NCc3ccccn3)cc2)nc1
InChIInChI=1S/C26H33N5/c1-2-10-26(31-20-24-8-4-6-16-29-24)25(9-1)30-18-22-13-11-21(12-14-22)17-27-19-23-7-3-5-15-28-23/h3-8,11-16,25-27,30-31H,1-2,9-10,17-20H2/t25-,26-/m0/s1
InChIKeyCDMFTKAEGNWFCH-UIOOFZCWSA-N
XLogP3.96
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine 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

trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 25052289
cis-(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexan-1-ol
CID 93317478
trans-(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexan-1-ol
CID 93317480
trans-(1S,2S)-2-(pyridin-2-ylmethylamino)cyclopentan-1-ol
CID 93317323
N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide
CID 142123929
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
trans-(1R,2R)-1-N,2-N-bis[(4-phenylphenyl)methyl]cyclohexane-1,2-diamine
CID 122225965
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine (CID 59989995) is trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine is c1ccc(CNCc2ccc(CN[C@H]3CCCC[C@@H]3NCc3ccccn3)cc2)nc1.
What is the InChIKey of trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine?
The InChIKey is CDMFTKAEGNWFCH-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H33N5/c1-2-10-26(31-20-24-8-4-6-16-29-24)25(9-1)30-18-22-13-11-21(12-14-22)17-27-19-23-7-3-5-15-28-23/h3-8,11-16,25-27,30-31H,1-2,9-10,17-20H2/t25-,26-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine has a molecular weight of 415.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 59989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).