N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

C28H27N5O3 — CID 143770345

IUPACN-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc(/C(N)=N/C(=O)C4CC4)c(N)c3)c2)c1
InChIInChI=1S/C28H27N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)27(35)32-20-7-4-8-21(14-20)36-22-11-12-23(24(30)15-22)25(31)33-26(34)17-9-10-17/h3-8,11-15,17H,9-10,30H2,1-2H3,(H,32,35)(H2,31,33,34)
InChIKeyMCGHQLMBBAWYHY-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.76
Rot. Bonds7

About N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 143770345) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
PubChem CID143770345
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc(/C(N)=N/C(=O)C4CC4)c(N)c3)c2)c1
InChIInChI=1S/C28H27N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)27(35)32-20-7-4-8-21(14-20)36-22-11-12-23(24(30)15-22)25(31)33-26(34)17-9-10-17/h3-8,11-15,17H,9-10,30H2,1-2H3,(H,32,35)(H2,31,33,34)
InChIKeyMCGHQLMBBAWYHY-UHFFFAOYSA-N
XLogP4.76
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate
CID 86631985
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
N-(3-amino-2-fluorophenyl)-3-(2-cyanopropan-2-yl)benzamide
CID 137353668
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337430
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The IUPAC name of N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 143770345) is N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.
What is the SMILES notation for N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The canonical SMILES for N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc(/C(N)=N/C(=O)C4CC4)c(N)c3)c2)c1.
What is the InChIKey of N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The InChIKey is MCGHQLMBBAWYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)27(35)32-20-7-4-8-21(14-20)36-22-11-12-23(24(30)15-22)25(31)33-26(34)17-9-10-17/h3-8,11-15,17H,9-10,30H2,1-2H3,(H,32,35)(H2,31,33,34).
What are the key properties of N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 143770345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).