N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide

C27H37N3O3 — CID 46138736

IUPACN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)CC2CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)16-25(31)28-22-11-14-24(29(4)5)21(15-22)18-30(17-19-7-8-19)26(32)20-9-12-23(33-6)13-10-20/h9-15,19H,7-8,16-18H2,1-6H3,(H,28,31)
InChIKeyRGBZISFZJZZISB-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.19
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide

N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide (PubChem CID 46138736) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
PubChem CID46138736
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)CC2CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)16-25(31)28-22-11-14-24(29(4)5)21(15-22)18-30(17-19-7-8-19)26(32)20-9-12-23(33-6)13-10-20/h9-15,19H,7-8,16-18H2,1-6H3,(H,28,31)
InChIKeyRGBZISFZJZZISB-UHFFFAOYSA-N
XLogP5.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-methoxybenzamide
CID 42817518
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42816862
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 42816828
N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 42815459
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019489

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide (CID 46138736) is N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)CC2CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide?
The InChIKey is RGBZISFZJZZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-27(2,3)16-25(31)28-22-11-14-24(29(4)5)21(15-22)18-30(17-19-7-8-19)26(32)20-9-12-23(33-6)13-10-20/h9-15,19H,7-8,16-18H2,1-6H3,(H,28,31).
What are the key properties of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide?
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide has a molecular weight of 451.61 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 46138736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).