2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

C15H18ClN3O2 — CID 102668978

IUPAC2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21)
InChIKeyCUSNRRIYHUQWCC-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 102668978) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID102668978
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21)
InChIKeyCUSNRRIYHUQWCC-UHFFFAOYSA-N
XLogP1.80
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 102668978) is 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is N#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CUSNRRIYHUQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21).
What are the key properties of 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 307.78 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 102668978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).