1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone

C14H17N3O2 — CID 169353091

IUPAC1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-12(19)16-7-2-8-17(10-9-16)14-5-3-13(4-6-14)15-11-18/h3-6H,2,7-10H2,1H3
InChIKeyMGGNOKMCRDJZOQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds2

About 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 169353091) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID169353091
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-12(19)16-7-2-8-17(10-9-16)14-5-3-13(4-6-14)15-11-18/h3-6H,2,7-10H2,1H3
InChIKeyMGGNOKMCRDJZOQ-UHFFFAOYSA-N
XLogP1.71
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
CID 169353830
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
CID 169355180
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone (CID 169353091) is 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(N=C=O)cc2)CC1.
What is the InChIKey of 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MGGNOKMCRDJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-12(19)16-7-2-8-17(10-9-16)14-5-3-13(4-6-14)15-11-18/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 169353091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).