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

C43H60N2O — CID 143410511

IUPACN-[(3S,5Z)-3-tert-butyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-N-(4-phenylbutan-2-yl)naphthalen-1-amine;ethane;formamide
SMILESC=C([C@@H](C/C(=C/C)c1ccccc1C)C(C)(C)C)N(c1cccc2ccccc12)C(C)CCc1ccccc1.CC.CC.NC=O
InChIInChI=1S/C38H45N.2C2H6.CH3NO/c1-8-32(34-22-14-12-17-28(34)2)27-36(38(5,6)7)30(4)39(29(3)25-26-31-18-10-9-11-19-31)37-24-16-21-33-20-13-15-23-35(33)37;2*1-2;2-1-3/h8-24,29,36H,4,25-27H2,1-3,5-7H3;2*1-2H3;1H,(H2,2,3)/b32-8-;;;/t29?,36-;;;/m1.../s1
InChIKeyGWXNQTPEBUXHDF-VEWUSIAMSA-N
MW620.97 g/mol
LogP11.80
Rot. Bonds10

About 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

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 (PubChem CID 143410511) has the molecular formula C43H60N2O and a molecular weight of 620.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S,5Z)-3-tert-butyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-N-(4-phenylbutan-2-yl)naphthalen-1-amine;ethane;formamide
PubChem CID143410511
Molecular FormulaC43H60N2O
Molecular Weight620.97 g/mol
Exact Mass620.47
IUPAC NameN-[(3S,5Z)-3-tert-butyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-N-(4-phenylbutan-2-yl)naphthalen-1-amine;ethane;formamide
SMILESC=C([C@@H](C/C(=C/C)c1ccccc1C)C(C)(C)C)N(c1cccc2ccccc12)C(C)CCc1ccccc1.CC.CC.NC=O
InChIInChI=1S/C38H45N.2C2H6.CH3NO/c1-8-32(34-22-14-12-17-28(34)2)27-36(38(5,6)7)30(4)39(29(3)25-26-31-18-10-9-11-19-31)37-24-16-21-33-20-13-15-23-35(33)37;2*1-2;2-1-3/h8-24,29,36H,4,25-27H2,1-3,5-7H3;2*1-2H3;1H,(H2,2,3)/b32-8-;;;/t29?,36-;;;/m1.../s1
InChIKeyGWXNQTPEBUXHDF-VEWUSIAMSA-N
XLogP11.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
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(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
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(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592
(5Z)-N-ethyl-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-amine
CID 171560882
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
1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
CID 53431644
(5Z)-2-methyl-5-[2-methyl-5-(2-phenylethyl)phenyl]hepta-1,5-dien-3-amine
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2-amino-6-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 61112835
butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane
CID 143013104
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C([C@@H](C/C(=C/C)c1ccccc1C)C(C)(C)C)N(c1cccc2ccccc12)C(C)CCc1ccccc1.CC.CC.NC=O.
What is the InChIKey of 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?
The InChIKey is GWXNQTPEBUXHDF-VEWUSIAMSA-N. The full InChI is InChI=1S/C38H45N.2C2H6.CH3NO/c1-8-32(34-22-14-12-17-28(34)2)27-36(38(5,6)7)30(4)39(29(3)25-26-31-18-10-9-11-19-31)37-24-16-21-33-20-13-15-23-35(33)37;2*1-2;2-1-3/h8-24,29,36H,4,25-27H2,1-3,5-7H3;2*1-2H3;1H,(H2,2,3)/b32-8-;;;/t29?,36-;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 620.97 g/mol, XLogP of 11.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143410511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).