3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide

C28H38N2O2 — CID 70140709

IUPAC3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@H](c3cccc(OC)c3)C2)c1
InChIInChI=1S/C28H38N2O2/c1-6-30(7-2)28(31)24-12-8-10-21(17-24)16-22-14-15-25(20-29(3)4)27(18-22)23-11-9-13-26(19-23)32-5/h8-13,16-17,19,25,27H,6-7,14-15,18,20H2,1-5H3/t25-,27-/m0/s1
InChIKeyCXNXHDWYHBMJID-BDYUSTAISA-N
MW434.62 g/mol
LogP5.71
Rot. Bonds8

About 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide

3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide (PubChem CID 70140709) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
PubChem CID70140709
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@H](c3cccc(OC)c3)C2)c1
InChIInChI=1S/C28H38N2O2/c1-6-30(7-2)28(31)24-12-8-10-21(17-24)16-22-14-15-25(20-29(3)4)27(18-22)23-11-9-13-26(19-23)32-5/h8-13,16-17,19,25,27H,6-7,14-15,18,20H2,1-5H3/t25-,27-/m0/s1
InChIKeyCXNXHDWYHBMJID-BDYUSTAISA-N
XLogP5.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
CID 91213818
methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
CID 131724278
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674
4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 139958715
3-methoxy-N,N-dipropylbenzamide
CID 669439
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
CID 10200480
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
N,N-diethyl-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 26712685

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide?
The IUPAC name of 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide (CID 70140709) is 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@H](c3cccc(OC)c3)C2)c1.
What is the InChIKey of 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide?
The InChIKey is CXNXHDWYHBMJID-BDYUSTAISA-N. The full InChI is InChI=1S/C28H38N2O2/c1-6-30(7-2)28(31)24-12-8-10-21(17-24)16-22-14-15-25(20-29(3)4)27(18-22)23-11-9-13-26(19-23)32-5/h8-13,16-17,19,25,27H,6-7,14-15,18,20H2,1-5H3/t25-,27-/m0/s1.
What are the key properties of 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide?
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide has a molecular weight of 434.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 70140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).