N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide

C12H23N3O2 — CID 62806418

IUPACN-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1CCCC(CN)C1
InChIInChI=1S/C12H23N3O2/c1-9(16)14-5-6-15-12(17)11-4-2-3-10(7-11)8-13/h10-11H,2-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyUAMVLKCBYCSPAP-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.00
Rot. Bonds5

About N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide

N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 62806418) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID62806418
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1CCCC(CN)C1
InChIInChI=1S/C12H23N3O2/c1-9(16)14-5-6-15-12(17)11-4-2-3-10(7-11)8-13/h10-11H,2-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyUAMVLKCBYCSPAP-UHFFFAOYSA-N
XLogP0.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-propylcyclohexane-1-carboxamide
CID 62807267
N-(3-acetamidopropyl)-3-aminocyclohexane-1-carboxamide
CID 119725928
3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide
CID 62808201
3-(aminomethyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]cyclohexane-1-carboxamide
CID 63899029
3-(aminomethyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62992278
3-(aminomethyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62808359
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119687746
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959
(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027951

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide (CID 62806418) is N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide is CC(=O)NCCNC(=O)C1CCCC(CN)C1.
What is the InChIKey of N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is UAMVLKCBYCSPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9(16)14-5-6-15-12(17)11-4-2-3-10(7-11)8-13/h10-11H,2-8,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide?
N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 241.33 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 62806418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).