N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide

C26H45N5O3 — CID 140516053

IUPACN-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)N(CCC#N)CC4CCCO4)C3)NC2)CC1
InChIInChI=1S/C26H45N5O3/c1-33-23-10-8-19(9-11-23)21-16-28-26(29-17-21)30-22-6-2-5-20(15-22)25(32)31(13-4-12-27)18-24-7-3-14-34-24/h19-24,26,28-30H,2-11,13-18H2,1H3
InChIKeyQJHJJVQFEMFQHT-UHFFFAOYSA-N
MW475.68 g/mol
LogP2.35
Rot. Bonds9

About N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide

N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 140516053) has the molecular formula C26H45N5O3 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID140516053
Molecular FormulaC26H45N5O3
Molecular Weight475.68 g/mol
Exact Mass475.35
IUPAC NameN-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)N(CCC#N)CC4CCCO4)C3)NC2)CC1
InChIInChI=1S/C26H45N5O3/c1-33-23-10-8-19(9-11-23)21-16-28-26(29-17-21)30-22-6-2-5-20(15-22)25(32)31(13-4-12-27)18-24-7-3-14-34-24/h19-24,26,28-30H,2-11,13-18H2,1H3
InChIKeyQJHJJVQFEMFQHT-UHFFFAOYSA-N
XLogP2.35
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 140516044
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
3-amino-N-ethyl-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62776848
N-(2-cyanoethyl)-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 43289554
3-(aminomethyl)-N-ethyl-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62808740
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
CID 3759520
N-(2-cyanoethyl)-N-(2-methylpropyl)-3-(oxolan-2-yl)propanamide
CID 62735321
3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98083170
N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
CID 82103957
N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891918
N-(2-cyanoethyl)-N-(2-methoxyethyl)cycloheptanecarboxamide
CID 55167313

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (CID 140516053) is N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is COC1CCC(C2CNC(NC3CCCC(C(=O)N(CCC#N)CC4CCCO4)C3)NC2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is QJHJJVQFEMFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O3/c1-33-23-10-8-19(9-11-23)21-16-28-26(29-17-21)30-22-6-2-5-20(15-22)25(32)31(13-4-12-27)18-24-7-3-14-34-24/h19-24,26,28-30H,2-11,13-18H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 475.68 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140516053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).