N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane

C21H31N3O — CID 145208036

IUPACN-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
SMILESC=CC(=O)Nc1cccc(/N=C(/NC(=C)C)C(C)=C(C)C)c1.CCC
InChIInChI=1S/C18H23N3O.C3H8/c1-7-17(22)20-15-9-8-10-16(11-15)21-18(19-13(4)5)14(6)12(2)3;1-3-2/h7-11H,1,4H2,2-3,5-6H3,(H,19,21)(H,20,22);3H2,1-2H3
InChIKeyFDVFEZGJMKSVMV-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.74
Rot. Bonds5

About N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane

N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane (PubChem CID 145208036) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane.

Molecular Properties

Compound NameN-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
PubChem CID145208036
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC NameN-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
SMILESC=CC(=O)Nc1cccc(/N=C(/NC(=C)C)C(C)=C(C)C)c1.CCC
InChIInChI=1S/C18H23N3O.C3H8/c1-7-17(22)20-15-9-8-10-16(11-15)21-18(19-13(4)5)14(6)12(2)3;1-3-2/h7-11H,1,4H2,2-3,5-6H3,(H,19,21)(H,20,22);3H2,1-2H3
InChIKeyFDVFEZGJMKSVMV-UHFFFAOYSA-N
XLogP5.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(E)-2-chloro-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;3-methoxy-4-methyl-N,N-dipropylaniline;propan-2-one
CID 144683353
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[3-(1-aminoethylideneamino)phenyl]acetamide
CID 63173502
N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
CID 144683187
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-[3-(methylideneamino)phenyl]acetamide
CID 21029877
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane?
The IUPAC name of N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane (CID 145208036) is N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane.
What is the SMILES notation for N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane?
The canonical SMILES for N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane is C=CC(=O)Nc1cccc(/N=C(/NC(=C)C)C(C)=C(C)C)c1.CCC.
What is the InChIKey of N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane?
The InChIKey is FDVFEZGJMKSVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C3H8/c1-7-17(22)20-15-9-8-10-16(11-15)21-18(19-13(4)5)14(6)12(2)3;1-3-2/h7-11H,1,4H2,2-3,5-6H3,(H,19,21)(H,20,22);3H2,1-2H3.
What are the key properties of N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane?
N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane has a molecular weight of 341.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane is sourced from PubChem (CID 145208036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).