(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C26H45N3O — CID 144927850

IUPAC(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.CCCN(CCC)c1ccc(/C=C(\C#N)C(C)N)cc1
InChIInChI=1S/C17H25N3.C9H20O/c1-4-10-20(11-5-2)17-8-6-15(7-9-17)12-16(13-18)14(3)19;1-8(2)6-7-10-9(3,4)5/h6-9,12,14H,4-5,10-11,19H2,1-3H3;8H,6-7H2,1-5H3/b16-12+;
InChIKeyFONIOXRXAKBJDC-CLNHMMGSSA-N
MW415.67 g/mol
LogP6.41
Rot. Bonds10

About (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 144927850) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID144927850
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.CCCN(CCC)c1ccc(/C=C(\C#N)C(C)N)cc1
InChIInChI=1S/C17H25N3.C9H20O/c1-4-10-20(11-5-2)17-8-6-15(7-9-17)12-16(13-18)14(3)19;1-8(2)6-7-10-9(3,4)5/h6-9,12,14H,4-5,10-11,19H2,1-3H3;8H,6-7H2,1-5H3/b16-12+;
InChIKeyFONIOXRXAKBJDC-CLNHMMGSSA-N
XLogP6.41
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 145041393
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 123185463
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927693
2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
CID 88573694
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
CID 158433107
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
4-(aminomethyl)-N-(3-methylbutyl)-N-propylaniline
CID 43275905
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144928283
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 144927850) is (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)CCOC(C)(C)C.CCCN(CCC)c1ccc(/C=C(\C#N)C(C)N)cc1.
What is the InChIKey of (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is FONIOXRXAKBJDC-CLNHMMGSSA-N. The full InChI is InChI=1S/C17H25N3.C9H20O/c1-4-10-20(11-5-2)17-8-6-15(7-9-17)12-16(13-18)14(3)19;1-8(2)6-7-10-9(3,4)5/h6-9,12,14H,4-5,10-11,19H2,1-3H3;8H,6-7H2,1-5H3/b16-12+;.
What are the key properties of (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 415.67 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 144927850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).