(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

C26H40N4 — CID 165128917

IUPAC(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
SMILESC=C(NCC1=CC=C(C)C1)c1cccc(N/C(N)=C/C=C(\N)C2CC2)c1.CC.CC
InChIInChI=1S/C22H28N4.2C2H6/c1-15-6-7-17(12-15)14-25-16(2)19-4-3-5-20(13-19)26-22(24)11-10-21(23)18-8-9-18;2*1-2/h3-7,10-11,13,18,25-26H,2,8-9,12,14,23-24H2,1H3;2*1-2H3/b21-10-,22-11+;;
InChIKeyWWEDNMRLARQMSZ-VPXBMBDESA-N
MW408.63 g/mol
LogP6.04
Rot. Bonds8

About (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

(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 (PubChem CID 165128917) has the molecular formula C26H40N4 and a molecular weight of 408.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165128917
Molecular FormulaC26H40N4
Molecular Weight408.63 g/mol
Exact Mass408.33
IUPAC Name(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
SMILESC=C(NCC1=CC=C(C)C1)c1cccc(N/C(N)=C/C=C(\N)C2CC2)c1.CC.CC
InChIInChI=1S/C22H28N4.2C2H6/c1-15-6-7-17(12-15)14-25-16(2)19-4-3-5-20(13-19)26-22(24)11-10-21(23)18-8-9-18;2*1-2/h3-7,10-11,13,18,25-26H,2,8-9,12,14,23-24H2,1H3;2*1-2H3/b21-10-,22-11+;;
InChIKeyWWEDNMRLARQMSZ-VPXBMBDESA-N
XLogP6.04
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589582
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
(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589956
3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 165129140
3-(cyclopropanecarbonylamino)-N-prop-2-ynylbenzamide
CID 30600577
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
N-cycloheptyl-3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]benzamide
CID 165128942
3-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]benzamide
CID 54842558
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
3-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzene-1,3-dicarboxamide
CID 46569381
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(NCC1=CC=C(C)C1)c1cccc(N/C(N)=C/C=C(\N)C2CC2)c1.CC.CC.
What is the InChIKey of (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?
The InChIKey is WWEDNMRLARQMSZ-VPXBMBDESA-N. The full InChI is InChI=1S/C22H28N4.2C2H6/c1-15-6-7-17(12-15)14-25-16(2)19-4-3-5-20(13-19)26-22(24)11-10-21(23)18-8-9-18;2*1-2/h3-7,10-11,13,18,25-26H,2,8-9,12,14,23-24H2,1H3;2*1-2H3/b21-10-,22-11+;;.
What are the key properties of (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?
(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 has a molecular weight of 408.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165128917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).