N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide

C23H29N3O5 — CID 10180909

IUPACN-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide
SMILESCOc1cccc(C2(O)CCC(NC(=O)c3cccc([N+](=O)[O-])c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29N3O5/c1-25(2)15-18-13-19(24-22(27)16-6-4-8-20(12-16)26(29)30)10-11-23(18,28)17-7-5-9-21(14-17)31-3/h4-9,12,14,18-19,28H,10-11,13,15H2,1-3H3,(H,24,27)
InChIKeyRLVDZPQRSKJMAD-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.95
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide

N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide (PubChem CID 10180909) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide
PubChem CID10180909
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide
SMILESCOc1cccc(C2(O)CCC(NC(=O)c3cccc([N+](=O)[O-])c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29N3O5/c1-25(2)15-18-13-19(24-22(27)16-6-4-8-20(12-16)26(29)30)10-11-23(18,28)17-7-5-9-21(14-17)31-3/h4-9,12,14,18-19,28H,10-11,13,15H2,1-3H3,(H,24,27)
InChIKeyRLVDZPQRSKJMAD-UHFFFAOYSA-N
XLogP2.95
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]benzamide
CID 24867158
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
N-[2-[(dimethylamino)methyl]cyclohexyl]-3-methoxybenzamide
CID 110279269
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid
CID 10288942

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide (CID 10180909) is N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide is COc1cccc(C2(O)CCC(NC(=O)c3cccc([N+](=O)[O-])c3)CC2CN(C)C)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide?
The InChIKey is RLVDZPQRSKJMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-25(2)15-18-13-19(24-22(27)16-6-4-8-20(12-16)26(29)30)10-11-23(18,28)17-7-5-9-21(14-17)31-3/h4-9,12,14,18-19,28H,10-11,13,15H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide?
N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide has a molecular weight of 427.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide is sourced from PubChem (CID 10180909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).