N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide

C12H21N3O3 — CID 80594743

IUPACN-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(CCOCC1CC1)C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C12H21N3O3/c1-15(6-7-18-8-9-2-3-9)11(16)12(4-5-12)10(13)14-17/h9,17H,2-8H2,1H3,(H2,13,14)
InChIKeyJNTBMGGHFURKOL-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.40
Rot. Bonds7

About N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide

N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 80594743) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
PubChem CID80594743
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(CCOCC1CC1)C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C12H21N3O3/c1-15(6-7-18-8-9-2-3-9)11(16)12(4-5-12)10(13)14-17/h9,17H,2-8H2,1H3,(H2,13,14)
InChIKeyJNTBMGGHFURKOL-UHFFFAOYSA-N
XLogP0.40
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80596971
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
N-(cyclopropylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-propylcyclopropane-1-carboxamide
CID 80597158
N-(4-ethylcyclohexyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597766
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76921659
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866
N-[2-(cyclopropylmethoxy)ethyl]-4-(methoxymethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 120637646
1-[[2-(cyclopropylmethoxy)ethyl-methylcarbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81163350
N-[2-(cyclopropylmethoxy)ethyl]-2-hydroxy-N,2-dimethylpropanamide
CID 103430227
1-(N'-hydroxycarbamimidoyl)-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
CID 107201861
N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-3-sulfanylpropanamide
CID 107032708
N,N-bis(cyclopropylmethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77022667

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide (CID 80594743) is N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide is CN(CCOCC1CC1)C(=O)C1(C(N)=NO)CC1.
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is JNTBMGGHFURKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-15(6-7-18-8-9-2-3-9)11(16)12(4-5-12)10(13)14-17/h9,17H,2-8H2,1H3,(H2,13,14).
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 80594743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).