N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline

C27H37N3 — CID 144514368

IUPACN-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline
SMILESC=C/C=C\C=C(/CC)N1CCN(c2ccc(C(=C)C)cc2NC(=C)/C(C)=C/C)CC1
InChIInChI=1S/C27H37N3/c1-8-11-12-13-25(10-3)29-16-18-30(19-17-29)27-15-14-24(21(4)5)20-26(27)28-23(7)22(6)9-2/h8-9,11-15,20,28H,1,4,7,10,16-19H2,2-3,5-6H3/b12-11-,22-9+,25-13+
InChIKeyIUOBPZJEMAKFOW-CAZZYAGESA-N
MW403.61 g/mol
LogP6.77
Rot. Bonds9

About N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline

N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline (PubChem CID 144514368) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline.

Molecular Properties

Compound NameN-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline
PubChem CID144514368
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC NameN-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline
SMILESC=C/C=C\C=C(/CC)N1CCN(c2ccc(C(=C)C)cc2NC(=C)/C(C)=C/C)CC1
InChIInChI=1S/C27H37N3/c1-8-11-12-13-25(10-3)29-16-18-30(19-17-29)27-15-14-24(21(4)5)20-26(27)28-23(7)22(6)9-2/h8-9,11-15,20,28H,1,4,7,10,16-19H2,2-3,5-6H3/b12-11-,22-9+,25-13+
InChIKeyIUOBPZJEMAKFOW-CAZZYAGESA-N
XLogP6.77
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline with MolForge

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Related Compounds

methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 3163535
N-(5-acetyl-2-morpholin-4-ylphenyl)prop-2-enamide
CID 137322001
N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 130372932
butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
CID 144513889
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 143386828
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline?
The IUPAC name of N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline (CID 144514368) is N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline.
What is the SMILES notation for N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline?
The canonical SMILES for N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline is C=C/C=C\C=C(/CC)N1CCN(c2ccc(C(=C)C)cc2NC(=C)/C(C)=C/C)CC1.
What is the InChIKey of N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline?
The InChIKey is IUOBPZJEMAKFOW-CAZZYAGESA-N. The full InChI is InChI=1S/C27H37N3/c1-8-11-12-13-25(10-3)29-16-18-30(19-17-29)27-15-14-24(21(4)5)20-26(27)28-23(7)22(6)9-2/h8-9,11-15,20,28H,1,4,7,10,16-19H2,2-3,5-6H3/b12-11-,22-9+,25-13+.
What are the key properties of N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline?
N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline has a molecular weight of 403.61 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline is sourced from PubChem (CID 144514368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).