3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H18ClN7O — CID 169343165

IUPAC3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)CC(C)O1
InChIInChI=1S/C16H18ClN7O/c1-10-8-24(9-11(2)25-10)15-4-3-13(5-14(15)17)19-7-12(6-18)16-20-22-23-21-16/h3-5,7,10-11,19H,8-9H2,1-2H3,(H,20,21,22,23)
InChIKeyXJDVHPWVZMCHGD-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.44
Rot. Bonds4

About 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343165) has the molecular formula C16H18ClN7O and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343165
Molecular FormulaC16H18ClN7O
Molecular Weight359.82 g/mol
Exact Mass359.13
IUPAC Name3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)CC(C)O1
InChIInChI=1S/C16H18ClN7O/c1-10-8-24(9-11(2)25-10)15-4-3-13(5-14(15)17)19-7-12(6-18)16-20-22-23-21-16/h3-5,7,10-11,19H,8-9H2,1-2H3,(H,20,21,22,23)
InChIKeyXJDVHPWVZMCHGD-UHFFFAOYSA-N
XLogP2.44
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,6-dimethylmorpholin-4-yl)-3-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343041
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343883
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345395
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
CID 169346410

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343165) is 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1CN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2Cl)CC(C)O1.
What is the InChIKey of 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XJDVHPWVZMCHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O/c1-10-8-24(9-11(2)25-10)15-4-3-13(5-14(15)17)19-7-12(6-18)16-20-22-23-21-16/h3-5,7,10-11,19H,8-9H2,1-2H3,(H,20,21,22,23).
What are the key properties of 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 359.82 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).