N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide

C14H19ClN4O2 — CID 107809995

IUPACN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O2/c15-11-9-10(13(16)18-21)5-6-12(11)17-14(20)19-7-3-1-2-4-8-19/h5-6,9,21H,1-4,7-8H2,(H2,16,18)(H,17,20)
InChIKeyLCNVLORSQSJFMM-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.84
Rot. Bonds2

About N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide

N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide (PubChem CID 107809995) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
PubChem CID107809995
Molecular FormulaC14H19ClN4O2
Molecular Weight310.78 g/mol
Exact Mass310.12
IUPAC NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O2/c15-11-9-10(13(16)18-21)5-6-12(11)17-14(20)19-7-3-1-2-4-8-19/h5-6,9,21H,1-4,7-8H2,(H2,16,18)(H,17,20)
InChIKeyLCNVLORSQSJFMM-UHFFFAOYSA-N
XLogP2.84
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.84
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]cycloheptanecarboxamide
CID 107809919
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161552
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]oxolane-3-carboxamide
CID 107809858
N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
CID 74244825
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 107809867
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide (CID 107809995) is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide is N/C(=N/O)c1ccc(NC(=O)N2CCCCCC2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide?
The InChIKey is LCNVLORSQSJFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c15-11-9-10(13(16)18-21)5-6-12(11)17-14(20)19-7-3-1-2-4-8-19/h5-6,9,21H,1-4,7-8H2,(H2,16,18)(H,17,20).
What are the key properties of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide?
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide has a molecular weight of 310.78 g/mol, XLogP of 2.84, 2 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]azepane-1-carboxamide is sourced from PubChem (CID 107809995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).