N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide

C22H35N3O2 — CID 42816862

IUPACN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
SMILESCC(C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)C1CC1
InChIInChI=1S/C22H35N3O2/c1-15(2)25(21(27)16-8-9-16)14-17-12-18(10-11-19(17)24(6)7)23-20(26)13-22(3,4)5/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,23,26)
InChIKeyWPDRGALILZMDMO-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.27
Rot. Bonds7

About N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide

N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide (PubChem CID 42816862) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
PubChem CID42816862
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
SMILESCC(C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)C1CC1
InChIInChI=1S/C22H35N3O2/c1-15(2)25(21(27)16-8-9-16)14-17-12-18(10-11-19(17)24(6)7)23-20(26)13-22(3,4)5/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,23,26)
InChIKeyWPDRGALILZMDMO-UHFFFAOYSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 42816828
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide (CID 42816862) is N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide is CC(C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)C1CC1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide?
The InChIKey is WPDRGALILZMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-15(2)25(21(27)16-8-9-16)14-17-12-18(10-11-19(17)24(6)7)23-20(26)13-22(3,4)5/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,23,26).
What are the key properties of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide?
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide has a molecular weight of 373.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide is sourced from PubChem (CID 42816862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).