N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide

C27H28N4O3 — CID 46282934

IUPACN-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
SMILESCCOc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC
InChIInChI=1S/C27H28N4O3/c1-3-34-25-15-9-7-13-23(25)30-27(31-26(32)21-11-5-8-14-24(21)33-2)28-17-16-19-18-29-22-12-6-4-10-20(19)22/h4-15,18,29H,3,16-17H2,1-2H3,(H2,28,30,31,32)
InChIKeyRCUBSLDANBLPSM-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.02
Rot. Bonds8

About N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide

N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide (PubChem CID 46282934) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
PubChem CID46282934
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
SMILESCCOc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC
InChIInChI=1S/C27H28N4O3/c1-3-34-25-15-9-7-13-23(25)30-27(31-26(32)21-11-5-8-14-24(21)33-2)28-17-16-19-18-29-22-12-6-4-10-20(19)22/h4-15,18,29H,3,16-17H2,1-2H3,(H2,28,30,31,32)
InChIKeyRCUBSLDANBLPSM-UHFFFAOYSA-N
XLogP5.02
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282820
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283100
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 46283082
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
CID 46283009
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46283126
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide (CID 46282934) is N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide.
What is the SMILES notation for N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The canonical SMILES for N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide is CCOc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC.
What is the InChIKey of N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The InChIKey is RCUBSLDANBLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-34-25-15-9-7-13-23(25)30-27(31-26(32)21-11-5-8-14-24(21)33-2)28-17-16-19-18-29-22-12-6-4-10-20(19)22/h4-15,18,29H,3,16-17H2,1-2H3,(H2,28,30,31,32).
What are the key properties of N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide has a molecular weight of 456.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 46282934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).