2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide

C36H42IN3O — CID 89248636

IUPAC2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide
SMILESC=C(Cc1ccccc1)N(CCc1ccccc1)C(=C=CI)[C@@H](C/C(=C/C)c1ccccc1C)NC(=O)C(C)(C)N
InChIInChI=1S/C36H42IN3O/c1-6-31(32-20-14-13-15-27(32)2)26-33(39-35(41)36(4,5)38)34(21-23-37)40(24-22-29-16-9-7-10-17-29)28(3)25-30-18-11-8-12-19-30/h6-20,23,33H,3,22,24-26,38H2,1-2,4-5H3,(H,39,41)/b31-6-/t21?,33-/m1/s1
InChIKeyFMMXRTRDYWHHIR-NOPAMXQTSA-N
MW659.66 g/mol
LogP7.74
Rot. Bonds13

About 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide

2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide (PubChem CID 89248636) has the molecular formula C36H42IN3O and a molecular weight of 659.66 g/mol. Its IUPAC name is 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide
PubChem CID89248636
Molecular FormulaC36H42IN3O
Molecular Weight659.66 g/mol
Exact Mass659.24
IUPAC Name2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide
SMILESC=C(Cc1ccccc1)N(CCc1ccccc1)C(=C=CI)[C@@H](C/C(=C/C)c1ccccc1C)NC(=O)C(C)(C)N
InChIInChI=1S/C36H42IN3O/c1-6-31(32-20-14-13-15-27(32)2)26-33(39-35(41)36(4,5)38)34(21-23-37)40(24-22-29-16-9-7-10-17-29)28(3)25-30-18-11-8-12-19-30/h6-20,23,33H,3,22,24-26,38H2,1-2,4-5H3,(H,39,41)/b31-6-/t21?,33-/m1/s1
InChIKeyFMMXRTRDYWHHIR-NOPAMXQTSA-N
XLogP7.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
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2-amino-2-methyl-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]propanamide
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2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
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(5Z)-N-ethyl-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-amine
CID 171560882
N-[(3S,5Z)-3-tert-butyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-N-(4-phenylbutan-2-yl)naphthalen-1-amine;ethane;formamide
CID 143410511
(Z)-N-methyl-1-(2-methylphenyl)-N-(2-phenylethyl)prop-1-en-1-amine
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(5Z)-2-methyl-5-[2-methyl-5-(2-phenylethyl)phenyl]hepta-1,5-dien-3-amine
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide (CID 89248636) is 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide is C=C(Cc1ccccc1)N(CCc1ccccc1)C(=C=CI)[C@@H](C/C(=C/C)c1ccccc1C)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide?
The InChIKey is FMMXRTRDYWHHIR-NOPAMXQTSA-N. The full InChI is InChI=1S/C36H42IN3O/c1-6-31(32-20-14-13-15-27(32)2)26-33(39-35(41)36(4,5)38)34(21-23-37)40(24-22-29-16-9-7-10-17-29)28(3)25-30-18-11-8-12-19-30/h6-20,23,33H,3,22,24-26,38H2,1-2,4-5H3,(H,39,41)/b31-6-/t21?,33-/m1/s1.
What are the key properties of 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide?
2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide has a molecular weight of 659.66 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide is sourced from PubChem (CID 89248636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).