N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine

C24H46N4O — CID 140813056

IUPACN'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine
SMILESCOC1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1
InChIInChI=1S/C24H46N4O/c1-29-22-9-4-19(5-10-22)16-28-17-27-23-11-8-21(14-24(23)28)20-6-2-18(3-7-20)15-26-13-12-25/h18-24,26-27H,2-17,25H2,1H3
InChIKeyDROMTZZVOKKVAY-UHFFFAOYSA-N
MW406.66 g/mol
LogP2.95
Rot. Bonds8

About N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine

N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine (PubChem CID 140813056) has the molecular formula C24H46N4O and a molecular weight of 406.66 g/mol. Its IUPAC name is N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine
PubChem CID140813056
Molecular FormulaC24H46N4O
Molecular Weight406.66 g/mol
Exact Mass406.37
IUPAC NameN'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine
SMILESCOC1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1
InChIInChI=1S/C24H46N4O/c1-29-22-9-4-19(5-10-22)16-28-17-27-23-11-8-21(14-24(23)28)20-6-2-18(3-7-20)15-26-13-12-25/h18-24,26-27H,2-17,25H2,1H3
InChIKeyDROMTZZVOKKVAY-UHFFFAOYSA-N
XLogP2.95
TPSA62.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine with MolForge

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Related Compounds

1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 140812935
[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 140812982
methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163125775
N'-(cyclopropylmethyl)ethane-1,2-diamine
CID 21062197
N'-[(3,4-dimethoxycyclohexyl)methyl]ethane-1,2-diamine
CID 175555316
N'-[2-(cyclopentylmethylamino)ethyl]ethane-1,2-diamine
CID 59819099
2-(cyclopropylmethylamino)-1-(4-methoxypiperidin-1-yl)ethanone;hydrochloride
CID 119697100
(4-methoxycyclohexyl)methanamine;hydrochloride
CID 66699723
N'-[3-(cyclopropylmethylamino)propyl]butane-1,4-diamine
CID 18175301
methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate
CID 18370485
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163152826
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163163882

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine (CID 140813056) is N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine is COC1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1.
What is the InChIKey of N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine?
The InChIKey is DROMTZZVOKKVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O/c1-29-22-9-4-19(5-10-22)16-28-17-27-23-11-8-21(14-24(23)28)20-6-2-18(3-7-20)15-26-13-12-25/h18-24,26-27H,2-17,25H2,1H3.
What are the key properties of N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine?
N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine has a molecular weight of 406.66 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-[(4-methoxycyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl]cyclohexyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 140813056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).