N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide

C38H46N6O4 — CID 69332190

IUPACN-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)cc2)c(C(=O)NCC)c1
InChIInChI=1S/C38H46N6O4/c1-3-5-7-21-40-38(47)42-31-14-19-35(34(25-31)37(46)39-4-2)48-33-17-12-30(13-18-33)41-36(45)29-10-15-32(16-11-29)44-24-20-28(27-44)26-43-22-8-6-9-23-43/h10-20,24-25,27H,3-9,21-23,26H2,1-2H3,(H,39,46)(H,41,45)(H2,40,42,47)
InChIKeyIDUFAUOVNUCGCS-UHFFFAOYSA-N
MW650.82 g/mol
LogP7.57
Rot. Bonds14

About N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide

N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide (PubChem CID 69332190) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
PubChem CID69332190
Molecular FormulaC38H46N6O4
Molecular Weight650.82 g/mol
Exact Mass650.36
IUPAC NameN-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)cc2)c(C(=O)NCC)c1
InChIInChI=1S/C38H46N6O4/c1-3-5-7-21-40-38(47)42-31-14-19-35(34(25-31)37(46)39-4-2)48-33-17-12-30(13-18-33)41-36(45)29-10-15-32(16-11-29)44-24-20-28(27-44)26-43-22-8-6-9-23-43/h10-20,24-25,27H,3-9,21-23,26H2,1-2H3,(H,39,46)(H,41,45)(H2,40,42,47)
InChIKeyIDUFAUOVNUCGCS-UHFFFAOYSA-N
XLogP7.57
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
CID 16739397
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69340878
N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide
CID 16739572
N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425
2-(4-aminophenoxy)-N-methyl-5-(pentylcarbamoylamino)benzamide
CID 69144245
N-butyl-2-(4-fluorophenoxy)-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 66560068
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68969828
N-(3-methoxypropyl)-5-[(4-pentylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 4043686
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 69340564
N-[3-methyl-4-[3-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-3-yl)oxybenzamide
CID 69144788

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?
The IUPAC name of N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide (CID 69332190) is N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide.
What is the SMILES notation for N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?
The canonical SMILES for N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide is CCCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)cc2)c(C(=O)NCC)c1.
What is the InChIKey of N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?
The InChIKey is IDUFAUOVNUCGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-3-5-7-21-40-38(47)42-31-14-19-35(34(25-31)37(46)39-4-2)48-33-17-12-30(13-18-33)41-36(45)29-10-15-32(16-11-29)44-24-20-28(27-44)26-43-22-8-6-9-23-43/h10-20,24-25,27H,3-9,21-23,26H2,1-2H3,(H,39,46)(H,41,45)(H2,40,42,47).
What are the key properties of N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?
N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide has a molecular weight of 650.82 g/mol, XLogP of 7.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(pentylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide is sourced from PubChem (CID 69332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).