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

C12H14IN3O — CID 91902340

IUPACN-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccc(I)cc1)C1=NCCCCN1
InChIInChI=1S/C12H14IN3O/c13-9-3-5-10(6-4-9)16-12(17)11-14-7-1-2-8-15-11/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)
InChIKeyZFLYMAURDWOGQD-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.01
Rot. Bonds2

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

N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902340) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902340
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC NameN-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccc(I)cc1)C1=NCCCCN1
InChIInChI=1S/C12H14IN3O/c13-9-3-5-10(6-4-9)16-12(17)11-14-7-1-2-8-15-11/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)
InChIKeyZFLYMAURDWOGQD-UHFFFAOYSA-N
XLogP2.01
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902331
N-(4-butylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902026
N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902345
N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902311
N-(4-hydroxy-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902034
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
N-cyclopropyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902386
N-naphthalen-2-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901954
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902340) is N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1ccc(I)cc1)C1=NCCCCN1.
What is the InChIKey of N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is ZFLYMAURDWOGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c13-9-3-5-10(6-4-9)16-12(17)11-14-7-1-2-8-15-11/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17).
What are the key properties of N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 343.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).