N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide

C30H37NO5 — CID 41273641

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide
SMILESCOc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC
InChIInChI=1S/C30H37NO5/c1-30(2)20-24(15-18-36-30)25(23-9-6-5-7-10-23)14-16-31(29(32)27-11-8-17-35-27)21-22-12-13-26(33-3)28(19-22)34-4/h5-13,17,19,24-25H,14-16,18,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyLEOCRMFSMDUZLO-JWQCQUIFSA-N
MW491.63 g/mol
LogP6.32
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide (PubChem CID 41273641) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide
PubChem CID41273641
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide
SMILESCOc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC
InChIInChI=1S/C30H37NO5/c1-30(2)20-24(15-18-36-30)25(23-9-6-5-7-10-23)14-16-31(29(32)27-11-8-17-35-27)21-22-12-13-26(33-3)28(19-22)34-4/h5-13,17,19,24-25H,14-16,18,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyLEOCRMFSMDUZLO-JWQCQUIFSA-N
XLogP6.32
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
CID 1119831
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 1147460
N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 98367717
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]acetamide
CID 1306729
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N-[(1R)-1-phenylethyl]propanamide
CID 98231278
N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
CID 40815429
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
CID 42695445
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide (CID 41273641) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide is COc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide?
The InChIKey is LEOCRMFSMDUZLO-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H37NO5/c1-30(2)20-24(15-18-36-30)25(23-9-6-5-7-10-23)14-16-31(29(32)27-11-8-17-35-27)21-22-12-13-26(33-3)28(19-22)34-4/h5-13,17,19,24-25H,14-16,18,20-21H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide is sourced from PubChem (CID 41273641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).