N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C25H29N5O3 — CID 46294030

IUPACN-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)cc(C)c2)c(C)n1
InChIInChI=1S/C25H29N5O3/c1-5-8-30-14-20(18(4)29-30)13-26-25(27-21-10-16(2)9-17(3)11-21)28-24(31)19-6-7-22-23(12-19)33-15-32-22/h6-7,9-12,14H,5,8,13,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyULTFXNIYDCBOJZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.35
Rot. Bonds6

About N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46294030) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46294030
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)cc(C)c2)c(C)n1
InChIInChI=1S/C25H29N5O3/c1-5-8-30-14-20(18(4)29-30)13-26-25(27-21-10-16(2)9-17(3)11-21)28-24(31)19-6-7-22-23(12-19)33-15-32-22/h6-7,9-12,14H,5,8,13,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyULTFXNIYDCBOJZ-UHFFFAOYSA-N
XLogP4.35
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293909
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46294039
N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293829
4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293911
N-[N-(3-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293841
4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293904
4-acetamido-N-[N-(4-fluorophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46294070
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090068
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293976
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293020

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 46294030) is N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is CCCn1cc(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)cc(C)c2)c(C)n1.
What is the InChIKey of N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ULTFXNIYDCBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-5-8-30-14-20(18(4)29-30)13-26-25(27-21-10-16(2)9-17(3)11-21)28-24(31)19-6-7-22-23(12-19)33-15-32-22/h6-7,9-12,14H,5,8,13,15H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).