1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide

C14H27N3O4 — CID 104861721

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
SMILESCOCCN(CCO)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H27N3O4/c1-21-11-9-17(8-10-18)13(19)14(12(15)16-20)6-4-2-3-5-7-14/h18,20H,2-11H2,1H3,(H2,15,16)
InChIKeyPVPXSPQQTCMMEQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.54
Rot. Bonds7

About 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide (PubChem CID 104861721) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
PubChem CID104861721
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
SMILESCOCCN(CCO)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H27N3O4/c1-21-11-9-17(8-10-18)13(19)14(12(15)16-20)6-4-2-3-5-7-14/h18,20H,2-11H2,1H3,(H2,15,16)
InChIKeyPVPXSPQQTCMMEQ-UHFFFAOYSA-N
XLogP0.54
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921771
N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80597081
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 80597605
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107482212
N-butan-2-yl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921371
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 76921369
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
1-(N'-hydroxycarbamimidoyl)-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
CID 107201861
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107482217

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide (CID 104861721) is 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide is COCCN(CCO)C(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide?
The InChIKey is PVPXSPQQTCMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-21-11-9-17(8-10-18)13(19)14(12(15)16-20)6-4-2-3-5-7-14/h18,20H,2-11H2,1H3,(H2,15,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 104861721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).