N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide

C15H20ClN3O2 — CID 107809919

IUPACN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)C2CCCCCC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c16-12-9-11(14(17)19-21)7-8-13(12)18-15(20)10-5-3-1-2-4-6-10/h7-10,21H,1-6H2,(H2,17,19)(H,18,20)
InChIKeyFKQPSMWRQUIPEI-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.34
Rot. Bonds3

About N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide

N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide (PubChem CID 107809919) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
PubChem CID107809919
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)C2CCCCCC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c16-12-9-11(14(17)19-21)7-8-13(12)18-15(20)10-5-3-1-2-4-6-10/h7-10,21H,1-6H2,(H2,17,19)(H,18,20)
InChIKeyFKQPSMWRQUIPEI-UHFFFAOYSA-N
XLogP3.34
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]oxolane-3-carboxamide
CID 107809858
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 107809867
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
3-chloro-4-(cyclohexylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 107810036
N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
CID 107808533
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 82685115
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide?
The IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide (CID 107809919) is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide?
The canonical SMILES for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide is N/C(=N/O)c1ccc(NC(=O)C2CCCCCC2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide?
The InChIKey is FKQPSMWRQUIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-12-9-11(14(17)19-21)7-8-13(12)18-15(20)10-5-3-1-2-4-6-10/h7-10,21H,1-6H2,(H2,17,19)(H,18,20).
What are the key properties of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide?
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide has a molecular weight of 309.80 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide is sourced from PubChem (CID 107809919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).