N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide

C28H39N3O — CID 170243335

IUPACN-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2)cc(C)c1C
InChIInChI=1S/C28H39N3O/c1-6-31(28(32)24-11-12-24)27-18-25(17-20(2)21(27)3)23-9-7-22(8-10-23)19-30-15-13-26(14-16-30)29(4)5/h7-10,17-18,24,26H,6,11-16,19H2,1-5H3
InChIKeyYRVBEADXITXHPU-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.26
Rot. Bonds7

About N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide

N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide (PubChem CID 170243335) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide
PubChem CID170243335
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC NameN-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2)cc(C)c1C
InChIInChI=1S/C28H39N3O/c1-6-31(28(32)24-11-12-24)27-18-25(17-20(2)21(27)3)23-9-7-22(8-10-23)19-30-15-13-26(14-16-30)29(4)5/h7-10,17-18,24,26H,6,11-16,19H2,1-5H3
InChIKeyYRVBEADXITXHPU-UHFFFAOYSA-N
XLogP5.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-dimethyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-N-ethylcyclopropanecarboxamide
CID 170243435
N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide
CID 170243588
3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide
CID 155489946
N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine
CID 166958077
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351724
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872589
3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide;3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide;3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide;3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 159127685
1-[(4-aminophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 69105973
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
N-(2,3-dimethylphenyl)-N-ethylthiane-4-carboxamide
CID 146419249
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide (CID 170243335) is N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide is CCN(C(=O)C1CC1)c1cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2)cc(C)c1C.
What is the InChIKey of N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide?
The InChIKey is YRVBEADXITXHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c1-6-31(28(32)24-11-12-24)27-18-25(17-20(2)21(27)3)23-9-7-22(8-10-23)19-30-15-13-26(14-16-30)29(4)5/h7-10,17-18,24,26H,6,11-16,19H2,1-5H3.
What are the key properties of N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide?
N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide has a molecular weight of 433.64 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide is sourced from PubChem (CID 170243335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).