N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide

C29H37N5O2 — CID 136641198

IUPACN,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccccc1-c1cn(-c2cccc(C)c2)c(NC)c1/C(N)=N/C1CCOCC1
InChIInChI=1S/C29H37N5O2/c1-5-33(6-2)29(35)24-13-8-7-12-23(24)25-19-34(22-11-9-10-20(3)18-22)28(31-4)26(25)27(30)32-21-14-16-36-17-15-21/h7-13,18-19,21,31H,5-6,14-17H2,1-4H3,(H2,30,32)
InChIKeyNUSWEEYAVKWIGT-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.86
Rot. Bonds8

About N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide

N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide (PubChem CID 136641198) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide
PubChem CID136641198
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccccc1-c1cn(-c2cccc(C)c2)c(NC)c1/C(N)=N/C1CCOCC1
InChIInChI=1S/C29H37N5O2/c1-5-33(6-2)29(35)24-13-8-7-12-23(24)25-19-34(22-11-9-10-20(3)18-22)28(31-4)26(25)27(30)32-21-14-16-36-17-15-21/h7-13,18-19,21,31H,5-6,14-17H2,1-4H3,(H2,30,32)
InChIKeyNUSWEEYAVKWIGT-UHFFFAOYSA-N
XLogP4.86
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide?
The IUPAC name of N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide (CID 136641198) is N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide.
What is the SMILES notation for N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide?
The canonical SMILES for N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide is CCN(CC)C(=O)c1ccccc1-c1cn(-c2cccc(C)c2)c(NC)c1/C(N)=N/C1CCOCC1.
What is the InChIKey of N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide?
The InChIKey is NUSWEEYAVKWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-5-33(6-2)29(35)24-13-8-7-12-23(24)25-19-34(22-11-9-10-20(3)18-22)28(31-4)26(25)27(30)32-21-14-16-36-17-15-21/h7-13,18-19,21,31H,5-6,14-17H2,1-4H3,(H2,30,32).
What are the key properties of N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide?
N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide has a molecular weight of 487.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide is sourced from PubChem (CID 136641198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).