N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide

C25H35N3O3 — CID 42816381

IUPACN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)C)ccc2N(C)C)C(C)C)cc1
InChIInChI=1S/C25H35N3O3/c1-17(2)14-24(29)26-21-10-13-23(27(5)6)20(15-21)16-28(18(3)4)25(30)19-8-11-22(31-7)12-9-19/h8-13,15,17-18H,14,16H2,1-7H3,(H,26,29)
InChIKeyNAABAANVZHURGN-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.80
Rot. Bonds9

About N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide

N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 42816381) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
PubChem CID42816381
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)C)ccc2N(C)C)C(C)C)cc1
InChIInChI=1S/C25H35N3O3/c1-17(2)14-24(29)26-21-10-13-23(27(5)6)20(15-21)16-28(18(3)4)25(30)19-8-11-22(31-7)12-9-19/h8-13,15,17-18H,14,16H2,1-7H3,(H,26,29)
InChIKeyNAABAANVZHURGN-UHFFFAOYSA-N
XLogP4.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.80
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-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-methoxybenzamide
CID 42817518
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N,N-dimethyl-4-(3-methylbutanoylamino)benzamide
CID 38105549

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide (CID 42816381) is N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(Cc2cc(NC(=O)CC(C)C)ccc2N(C)C)C(C)C)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide?
The InChIKey is NAABAANVZHURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17(2)14-24(29)26-21-10-13-23(27(5)6)20(15-21)16-28(18(3)4)25(30)19-8-11-22(31-7)12-9-19/h8-13,15,17-18H,14,16H2,1-7H3,(H,26,29).
What are the key properties of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide?
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 425.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 42816381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).