N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide

C21H36N4O2 — CID 42669755

IUPACN-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
SMILESCCC(C)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C(=O)C(C)C
InChIInChI=1S/C21H36N4O2/c1-9-16(6)25(20(26)14(2)3)13-17-12-18(10-11-19(17)24(7)8)23-21(27)22-15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H2,22,23,27)
InChIKeyTULVYLIHMDHGTE-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.07
Rot. Bonds8

About N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide

N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide (PubChem CID 42669755) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
PubChem CID42669755
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
SMILESCCC(C)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C(=O)C(C)C
InChIInChI=1S/C21H36N4O2/c1-9-16(6)25(20(26)14(2)3)13-17-12-18(10-11-19(17)24(7)8)23-21(27)22-15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H2,22,23,27)
InChIKeyTULVYLIHMDHGTE-UHFFFAOYSA-N
XLogP4.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 24718396
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
N-butan-2-yl-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]propanamide
CID 24718395
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
CID 42817574
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-N-propylfuran-2-carboxamide
CID 83273891
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methoxyacetamide
CID 42817464
N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
CID 93129099
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide (CID 42669755) is N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide is CCC(C)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C(=O)C(C)C.
What is the InChIKey of N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide?
The InChIKey is TULVYLIHMDHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-9-16(6)25(20(26)14(2)3)13-17-12-18(10-11-19(17)24(7)8)23-21(27)22-15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H2,22,23,27).
What are the key properties of N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide?
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide has a molecular weight of 376.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 42669755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).