N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide

C14H26N4O3 — CID 76921395

IUPACN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
SMILESCCN(CC(=O)NC)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H26N4O3/c1-3-18(10-11(19)16-2)13(20)14(12(15)17-21)8-6-4-5-7-9-14/h21H,3-10H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyGSHNQDUPYGVKDN-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.67
Rot. Bonds5

About N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide

N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide (PubChem CID 76921395) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
PubChem CID76921395
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
SMILESCCN(CC(=O)NC)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H26N4O3/c1-3-18(10-11(19)16-2)13(20)14(12(15)17-21)8-6-4-5-7-9-14/h21H,3-10H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyGSHNQDUPYGVKDN-UHFFFAOYSA-N
XLogP0.67
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76920076
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide
CID 80596725
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)cycloheptane-1-carboxamide
CID 79376709
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 79470174
N-cyclopropyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919861
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide?
The IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide (CID 76921395) is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide.
What is the SMILES notation for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide?
The canonical SMILES for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide is CCN(CC(=O)NC)C(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide?
The InChIKey is GSHNQDUPYGVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-3-18(10-11(19)16-2)13(20)14(12(15)17-21)8-6-4-5-7-9-14/h21H,3-10H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide?
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 76921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).