N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C12H12Cl3N3O — CID 91902345

IUPACN-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=NCCCCN1
InChIInChI=1S/C12H12Cl3N3O/c13-7-5-9(15)10(6-8(7)14)18-12(19)11-16-3-1-2-4-17-11/h5-6H,1-4H2,(H,16,17)(H,18,19)
InChIKeyIIFCZCBIYHFYNW-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.37
Rot. Bonds2

About N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902345) has the molecular formula C12H12Cl3N3O and a molecular weight of 320.61 g/mol. Its IUPAC name is N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902345
Molecular FormulaC12H12Cl3N3O
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC NameN-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=NCCCCN1
InChIInChI=1S/C12H12Cl3N3O/c13-7-5-9(15)10(6-8(7)14)18-12(19)11-16-3-1-2-4-17-11/h5-6H,1-4H2,(H,16,17)(H,18,19)
InChIKeyIIFCZCBIYHFYNW-UHFFFAOYSA-N
XLogP3.37
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902311
N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902055
N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902331
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
N-cyclopropyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902386
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
N-(2,4,5-trichlorophenyl)pyridine-4-carboxamide
CID 4098506
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
3,5-dichloro-N-(2,4,5-trichlorophenyl)benzamide
CID 17133480
N-(3-acetamidophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 540732
6-oxo-N-(2,4,5-trichlorophenyl)-1H-pyridazine-3-carboxamide
CID 103603355

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902345) is N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=NCCCCN1.
What is the InChIKey of N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is IIFCZCBIYHFYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O/c13-7-5-9(15)10(6-8(7)14)18-12(19)11-16-3-1-2-4-17-11/h5-6H,1-4H2,(H,16,17)(H,18,19).
What are the key properties of N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 320.61 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).