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

C33H47ClN4O3 — CID 144683353

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(/N=C(NC(=C)C)\C(Cl)=C/C)c1.CC(C)=O.CCCN(CCC)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H18ClN3O.C14H23NO.C3H6O/c1-5-14(17)16(18-11(3)4)20-13-9-7-8-12(10-13)19-15(21)6-2;1-5-9-15(10-6-2)13-8-7-12(3)14(11-13)16-4;1-3(2)4/h5-10H,2-3H2,1,4H3,(H,18,20)(H,19,21);7-8,11H,5-6,9-10H2,1-4H3;1-2H3/b14-5+;;
InChIKeyURKPKHVYQSFPMY-UPWXDAOZSA-N
MW583.22 g/mol
LogP8.33
Rot. Bonds11

About 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

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 (PubChem CID 144683353) has the molecular formula C33H47ClN4O3 and a molecular weight of 583.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144683353
Molecular FormulaC33H47ClN4O3
Molecular Weight583.22 g/mol
Exact Mass582.33
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(/N=C(NC(=C)C)\C(Cl)=C/C)c1.CC(C)=O.CCCN(CCC)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H18ClN3O.C14H23NO.C3H6O/c1-5-14(17)16(18-11(3)4)20-13-9-7-8-12(10-13)19-15(21)6-2;1-5-9-15(10-6-2)13-8-7-12(3)14(11-13)16-4;1-3(2)4/h5-10H,2-3H2,1,4H3,(H,18,20)(H,19,21);7-8,11H,5-6,9-10H2,1-4H3;1-2H3/b14-5+;;
InChIKeyURKPKHVYQSFPMY-UPWXDAOZSA-N
XLogP8.33
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.22
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
CID 145208036
3-methoxy-4-methyl-N,N-dipropylaniline
CID 67208536
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
CID 144683217
N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide
CID 123872307
2-[[2-(3,4-dimethylanilino)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9198587
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554899
N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide
CID 166530702
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
6-(dipropylamino)-N-(3-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847508
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
2-(N-ethylanilino)-N-(3-methoxyphenyl)acetamide
CID 51159812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(/N=C(NC(=C)C)\C(Cl)=C/C)c1.CC(C)=O.CCCN(CCC)c1ccc(C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is URKPKHVYQSFPMY-UPWXDAOZSA-N. The full InChI is InChI=1S/C16H18ClN3O.C14H23NO.C3H6O/c1-5-14(17)16(18-11(3)4)20-13-9-7-8-12(10-13)19-15(21)6-2;1-5-9-15(10-6-2)13-8-7-12(3)14(11-13)16-4;1-3(2)4/h5-10H,2-3H2,1,4H3,(H,18,20)(H,19,21);7-8,11H,5-6,9-10H2,1-4H3;1-2H3/b14-5+;;.
What are the key properties of 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?
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 has a molecular weight of 583.22 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144683353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).