N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

C23H29N5O3 — CID 156588664

IUPACN-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)NC3CC(c4ccc5c(c4)OCO5)NN3)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-28-10-8-18(9-11-28)24-17-5-2-15(3-6-17)23(29)25-22-13-19(26-27-22)16-4-7-20-21(12-16)31-14-30-20/h2-7,12,18-19,22,24,26-27H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyMDYABHWEGRIFBY-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.22
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 156588664) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID156588664
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)NC3CC(c4ccc5c(c4)OCO5)NN3)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-28-10-8-18(9-11-28)24-17-5-2-15(3-6-17)23(29)25-22-13-19(26-27-22)16-4-7-20-21(12-16)31-14-30-20/h2-7,12,18-19,22,24,26-27H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyMDYABHWEGRIFBY-UHFFFAOYSA-N
XLogP2.22
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(5-phenylpyrazolidin-3-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 134098863
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
N-[5-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 155536349
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
4-acetamido-N-(1-methylpiperidin-4-yl)benzamide
CID 47114509
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 134064271
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 156588664) is N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is CN1CCC(Nc2ccc(C(=O)NC3CC(c4ccc5c(c4)OCO5)NN3)cc2)CC1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is MDYABHWEGRIFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-28-10-8-18(9-11-28)24-17-5-2-15(3-6-17)23(29)25-22-13-19(26-27-22)16-4-7-20-21(12-16)31-14-30-20/h2-7,12,18-19,22,24,26-27H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 423.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 156588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).