N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

C13H24N4O4 — CID 106240207

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESNC(=O)COCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O4/c14-10(18)9-21-8-7-16-12(19)13(11(15)17-20)5-3-1-2-4-6-13/h20H,1-9H2,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyYDGSSVPEEROROG-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.31
Rot. Bonds7

About N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (PubChem CID 106240207) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
PubChem CID106240207
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESNC(=O)COCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O4/c14-10(18)9-21-8-7-16-12(19)13(11(15)17-20)5-3-1-2-4-6-13/h20H,1-9H2,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyYDGSSVPEEROROG-UHFFFAOYSA-N
XLogP-0.31
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
CID 104877300
1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclopentane-1-carboxamide
CID 104877293
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
CID 77009358
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
1-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]cyclohexane-1-carboxamide
CID 106235064
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
1-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)cyclohexane-1-carboxamide
CID 76930746
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 76927089
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (CID 106240207) is N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is NC(=O)COCCNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The InChIKey is YDGSSVPEEROROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c14-10(18)9-21-8-7-16-12(19)13(11(15)17-20)5-3-1-2-4-6-13/h20H,1-9H2,(H2,14,18)(H2,15,17)(H,16,19).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 106240207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).