tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate

C36H41NO3 — CID 138714660

IUPACtert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCc1ccc(C2CC(CCCN(Cc3cccc4ccccc34)C(=O)OC(C)(C)C)Oc3ccccc32)cc1C
InChIInChI=1S/C36H41NO3/c1-25-19-20-28(22-26(25)2)33-23-30(39-34-18-9-8-17-32(33)34)15-11-21-37(35(38)40-36(3,4)5)24-29-14-10-13-27-12-6-7-16-31(27)29/h6-10,12-14,16-20,22,30,33H,11,15,21,23-24H2,1-5H3
InChIKeyVATDYQYZZWIUNT-UHFFFAOYSA-N
MW535.73 g/mol
LogP8.96
Rot. Bonds7

About tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate

tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 138714660) has the molecular formula C36H41NO3 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate
PubChem CID138714660
Molecular FormulaC36H41NO3
Molecular Weight535.73 g/mol
Exact Mass535.31
IUPAC Nametert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCc1ccc(C2CC(CCCN(Cc3cccc4ccccc34)C(=O)OC(C)(C)C)Oc3ccccc32)cc1C
InChIInChI=1S/C36H41NO3/c1-25-19-20-28(22-26(25)2)33-23-30(39-34-18-9-8-17-32(33)34)15-11-21-37(35(38)40-36(3,4)5)24-29-14-10-13-27-12-6-7-16-31(27)29/h6-10,12-14,16-20,22,30,33H,11,15,21,23-24H2,1-5H3
InChIKeyVATDYQYZZWIUNT-UHFFFAOYSA-N
XLogP8.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 138715068
tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 138715104
methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714621
methyl 4-methyl-3-[2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714799
2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 138714636
3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid
CID 123585109
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123408753
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 166661434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate (CID 138714660) is tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate is Cc1ccc(C2CC(CCCN(Cc3cccc4ccccc34)C(=O)OC(C)(C)C)Oc3ccccc32)cc1C.
What is the InChIKey of tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is VATDYQYZZWIUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO3/c1-25-19-20-28(22-26(25)2)33-23-30(39-34-18-9-8-17-32(33)34)15-11-21-37(35(38)40-36(3,4)5)24-29-14-10-13-27-12-6-7-16-31(27)29/h6-10,12-14,16-20,22,30,33H,11,15,21,23-24H2,1-5H3.
What are the key properties of tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate?
tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 535.73 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 138714660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).