2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide

C13H18IN3O — CID 54773502

IUPAC2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H18IN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18)
InChIKeyPFMNUZZKBXIALE-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.52
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide

2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide (PubChem CID 54773502) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
PubChem CID54773502
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H18IN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18)
InChIKeyPFMNUZZKBXIALE-UHFFFAOYSA-N
XLogP1.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.52
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

2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
N-(4-iodophenyl)-2-morpholin-4-ylacetamide
CID 677187
N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane
CID 158031783
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide (CID 54773502) is 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide is O=C(CN1CCCNCC1)Nc1ccc(I)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide?
The InChIKey is PFMNUZZKBXIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide has a molecular weight of 359.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 54773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).