N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C21H33N3O2 — CID 18137263

IUPACN-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)17-8-6-5-7-9-17)21(26)22-14-16-10-12-18(13-11-16)24(3)4/h10-13,15,17,19H,5-9,14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyGJGSWQVCGWVBAN-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.09
Rot. Bonds7

About N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 18137263) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID18137263
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)17-8-6-5-7-9-17)21(26)22-14-16-10-12-18(13-11-16)24(3)4/h10-13,15,17,19H,5-9,14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyGJGSWQVCGWVBAN-UHFFFAOYSA-N
XLogP3.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
CID 40799907
N-[3-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]cyclohexanecarboxamide
CID 24595817
N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898930
N-[(2R)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898931
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 51108522
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137229
N-[1-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 43047848
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 65229472
N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 4191585
N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 43046953

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 18137263) is N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is GJGSWQVCGWVBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)17-8-6-5-7-9-17)21(26)22-14-16-10-12-18(13-11-16)24(3)4/h10-13,15,17,19H,5-9,14H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 359.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18137263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).