N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide

C25H38N6O3 — CID 171051138

IUPACN-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(NC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccn(C)n2)CC1
InChIInChI=1S/C25H38N6O3/c1-19(2)18-34-23-7-5-20(6-8-23)15-31(16-22-9-12-29(4)28-22)25(33)27-21-10-13-30(14-11-21)17-24(32)26-3/h5-9,12,19,21H,10-11,13-18H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyQTWIBSHYECDIFV-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.38
Rot. Bonds10

About N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide

N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide (PubChem CID 171051138) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
PubChem CID171051138
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC NameN-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(NC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccn(C)n2)CC1
InChIInChI=1S/C25H38N6O3/c1-19(2)18-34-23-7-5-20(6-8-23)15-31(16-22-9-12-29(4)28-22)25(33)27-21-10-13-30(14-11-21)17-24(32)26-3/h5-9,12,19,21H,10-11,13-18H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyQTWIBSHYECDIFV-UHFFFAOYSA-N
XLogP2.38
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-1-(1,3-oxazol-4-ylmethyl)urea
CID 171051103
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842
2-[4-[(4-methoxyphenyl)methylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 34700282
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 52657691
2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]butanamide
CID 32524131
1-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47170090
1-benzyl-3-[1-(2-methylpropyl)piperidin-4-yl]-1-propylurea
CID 87003316
2-[4-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 94796883
2-(4-fluorophenoxy)-2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 86930849
N-cyclohexyl-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]acetamide
CID 1136538

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide (CID 171051138) is N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide is CNC(=O)CN1CCC(NC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccn(C)n2)CC1.
What is the InChIKey of N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide?
The InChIKey is QTWIBSHYECDIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-19(2)18-34-23-7-5-20(6-8-23)15-31(16-22-9-12-29(4)28-22)25(33)27-21-10-13-30(14-11-21)17-24(32)26-3/h5-9,12,19,21H,10-11,13-18H2,1-4H3,(H,26,32)(H,27,33).
What are the key properties of N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide?
N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide has a molecular weight of 470.62 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[[4-(2-methylpropoxy)phenyl]methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 171051138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).