N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

C26H26N4O4 — CID 46326380

IUPACN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C26H26N4O4/c1-17-5-4-6-18(13-17)25(31)27-19-7-9-22(30-11-2-3-12-30)21(14-19)29-26(32)28-20-8-10-23-24(15-20)34-16-33-23/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyFEKFBPHEGOOKHL-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.22
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (PubChem CID 46326380) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
PubChem CID46326380
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C26H26N4O4/c1-17-5-4-6-18(13-17)25(31)27-19-7-9-22(30-11-2-3-12-30)21(14-19)29-26(32)28-20-8-10-23-24(15-20)34-16-33-23/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyFEKFBPHEGOOKHL-UHFFFAOYSA-N
XLogP5.22
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326484
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
CID 46326389
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (CID 46326380) is N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The InChIKey is FEKFBPHEGOOKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17-5-4-6-18(13-17)25(31)27-19-7-9-22(30-11-2-3-12-30)21(14-19)29-26(32)28-20-8-10-23-24(15-20)34-16-33-23/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide has a molecular weight of 458.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is sourced from PubChem (CID 46326380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).