N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide

C30H41N3O2 — CID 10050627

IUPACN,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIInChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28?
InChIKeyGNNWUIPPEDZIJQ-XFAILSGYSA-N
MW475.68 g/mol
LogP6.28
Rot. Bonds9

About N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide

N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide (PubChem CID 10050627) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide
PubChem CID10050627
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC NameN,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIInChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28?
InChIKeyGNNWUIPPEDZIJQ-XFAILSGYSA-N
XLogP6.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9911987
N,N-diethyl-4-((3-hydroxyphenyl)(1-methylpiperidin-4-yl)amino)benzamide
CID 45485826
4-((1-(2-cyclopropylethyl)piperidin-4-yl)(3-hydroxyphenyl)amino)-N,N-diethylbenzamide
CID 45486032
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CID 45486042
N,N-diethyl-4-((3-hydroxyphenyl)(1-phenethylpiperidin-4-yl)amino)benzamide
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CID 45486070
2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
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CID 952362
2-methoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970799
6-[Ethyl-(2-methoxy-benzyl)-amino]-1-(4-pyrrolidin-1-yl-phenyl)-hexan-1-one
CID 10250908
N-(3-methoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175463

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide?
The IUPAC name of N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide (CID 10050627) is N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide?
The canonical SMILES for N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1.
What is the InChIKey of N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide?
The InChIKey is GNNWUIPPEDZIJQ-XFAILSGYSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28?.
What are the key properties of N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide?
N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide has a molecular weight of 475.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-methoxy-N-[(1R,5S)-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzamide is sourced from PubChem (CID 10050627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).