(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

C22H26N4 — CID 164589582

IUPAC(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
SMILESC=C(NCC1CC1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1
InChIInChI=1S/C22H26N4/c1-16(25-15-17-10-11-17)19-8-5-9-20(14-19)26-22(24)13-12-21(23)18-6-3-2-4-7-18/h2-9,12-14,17,25-26H,1,10-11,15,23-24H2/b21-12-,22-13+
InChIKeyWCAPKJAZPUBMCS-VZHHCOETSA-N
MW346.48 g/mol
LogP3.87
Rot. Bonds8

About (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (PubChem CID 164589582) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
PubChem CID164589582
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
SMILESC=C(NCC1CC1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1
InChIInChI=1S/C22H26N4/c1-16(25-15-17-10-11-17)19-8-5-9-20(14-19)26-22(24)13-12-21(23)18-6-3-2-4-7-18/h2-9,12-14,17,25-26H,1,10-11,15,23-24H2/b21-12-,22-13+
InChIKeyWCAPKJAZPUBMCS-VZHHCOETSA-N
XLogP3.87
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589956
ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589955
N-cycloheptyl-3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]benzamide
CID 165128942
(1E,3Z)-4-cyclopropyl-1-N'-[3-[1-[(4-methylcyclopenta-1,3-dien-1-yl)methylamino]ethenyl]phenyl]buta-1,3-diene-1,1,4-triamine;ethane
CID 165128917
(1E,3Z)-1-N'-[3-[1-(3-fluoroanilino)ethenyl]cyclohexyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589795
3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 164589655
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
N-(cyclopropylmethyl)-3-(methanesulfonamido)benzamide
CID 33457615
2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine
CID 123205637
N-(cyclopropylmethyl)-2-phenylprop-2-en-1-amine
CID 78921499
methyl 3-(2-cyclopropylethoxycarbonylamino)benzoate
CID 175903271

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The IUPAC name of (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (CID 164589582) is (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is C=C(NCC1CC1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1.
What is the InChIKey of (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The InChIKey is WCAPKJAZPUBMCS-VZHHCOETSA-N. The full InChI is InChI=1S/C22H26N4/c1-16(25-15-17-10-11-17)19-8-5-9-20(14-19)26-22(24)13-12-21(23)18-6-3-2-4-7-18/h2-9,12-14,17,25-26H,1,10-11,15,23-24H2/b21-12-,22-13+.
What are the key properties of (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine has a molecular weight of 346.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 164589582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).