4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide

C20H29N5O2 — CID 86995154

IUPAC4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
SMILESCc1cc(C)n(CC(C)CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)n1
InChIInChI=1S/C20H29N5O2/c1-14(13-25-16(3)10-15(2)23-25)11-21-20(27)22-12-17-6-8-18(9-7-17)19(26)24(4)5/h6-10,14H,11-13H2,1-5H3,(H2,21,22,27)
InChIKeyHFBUGHRDKRMDPZ-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.34
Rot. Bonds7

About 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide

4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 86995154) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
PubChem CID86995154
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
SMILESCc1cc(C)n(CC(C)CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)n1
InChIInChI=1S/C20H29N5O2/c1-14(13-25-16(3)10-15(2)23-25)11-21-20(27)22-12-17-6-8-18(9-7-17)19(26)24(4)5/h6-10,14H,11-13H2,1-5H3,(H2,21,22,27)
InChIKeyHFBUGHRDKRMDPZ-UHFFFAOYSA-N
XLogP2.34
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea
CID 87004124
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 86996696
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51953821
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide
CID 97329970
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 94028989

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide (CID 86995154) is 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide is Cc1cc(C)n(CC(C)CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)n1.
What is the InChIKey of 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is HFBUGHRDKRMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(13-25-16(3)10-15(2)23-25)11-21-20(27)22-12-17-6-8-18(9-7-17)19(26)24(4)5/h6-10,14H,11-13H2,1-5H3,(H2,21,22,27).
What are the key properties of 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide?
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 371.49 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 86995154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).