N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide

C13H17ClFN3O — CID 107365899

IUPACN-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H17ClFN3O/c14-10-6-11(15)8-12(7-10)17-13(19)9-18-4-1-2-16-3-5-18/h6-8,16H,1-5,9H2,(H,17,19)
InChIKeyPOBPSBUKIWTDOV-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.71
Rot. Bonds3

About N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide

N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 107365899) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID107365899
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC NameN-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H17ClFN3O/c14-10-6-11(15)8-12(7-10)17-13(19)9-18-4-1-2-16-3-5-18/h6-8,16H,1-5,9H2,(H,17,19)
InChIKeyPOBPSBUKIWTDOV-UHFFFAOYSA-N
XLogP1.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2,5-dichlorophenyl)acetamide;hydrochloride
CID 119906433
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
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-iodophenyl)acetamide;hydrochloride
CID 119906632
N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 2113839
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
N-(3-chloro-5-fluorophenyl)-2-piperidin-3-ylacetamide
CID 107365833
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide (CID 107365899) is N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide is O=C(CN1CCCNCC1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is POBPSBUKIWTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-10-6-11(15)8-12(7-10)17-13(19)9-18-4-1-2-16-3-5-18/h6-8,16H,1-5,9H2,(H,17,19).
What are the key properties of N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 285.75 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 107365899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).