N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C22H34FN3O2 — CID 43046953

IUPACN-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H34FN3O2/c1-15(2)20(25-21(27)16-9-6-5-7-10-16)22(28)24-14-19(26(3)4)17-11-8-12-18(23)13-17/h8,11-13,15-16,19-20H,5-7,9-10,14H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYTJKICUKFNUMNQ-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.27
Rot. Bonds8

About N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 43046953) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID43046953
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC NameN-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H34FN3O2/c1-15(2)20(25-21(27)16-9-6-5-7-10-16)22(28)24-14-19(26(3)4)17-11-8-12-18(23)13-17/h8,11-13,15-16,19-20H,5-7,9-10,14H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYTJKICUKFNUMNQ-UHFFFAOYSA-N
XLogP3.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]cyclopentanecarboxamide
CID 43020482
N-[1-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 43047848
N-[(2R)-1-[[(2S)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 30750639
N-[2-(dimethylamino)-2-phenylethyl]cyclohexanecarboxamide
CID 45001445
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
2-amino-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669334
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 26011918
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55787308
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39956468
N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137263
N-[1-(3-fluorophenyl)ethyl]cyclopropanecarboxamide
CID 60630491

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 43046953) is N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is YTJKICUKFNUMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-15(2)20(25-21(27)16-9-6-5-7-10-16)22(28)24-14-19(26(3)4)17-11-8-12-18(23)13-17/h8,11-13,15-16,19-20H,5-7,9-10,14H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 391.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 43046953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).