4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine

C29H43N3O3 — CID 143131089

IUPAC4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine
SMILESCCOc1ccc(N(C)C(C)(C)Cn2c(C=O)cc3oc(C)cc32)cc1.CNC1CCCCCC1
InChIInChI=1S/C21H26N2O3.C8H17N/c1-6-25-18-9-7-16(8-10-18)22(5)21(3,4)14-23-17(13-24)12-20-19(23)11-15(2)26-20;1-9-8-6-4-2-3-5-7-8/h7-13H,6,14H2,1-5H3;8-9H,2-7H2,1H3
InChIKeyCDYRPTYMKZJCCR-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.60
Rot. Bonds8

About 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine

4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine (PubChem CID 143131089) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine.

Molecular Properties

Compound Name4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine
PubChem CID143131089
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine
SMILESCCOc1ccc(N(C)C(C)(C)Cn2c(C=O)cc3oc(C)cc32)cc1.CNC1CCCCCC1
InChIInChI=1S/C21H26N2O3.C8H17N/c1-6-25-18-9-7-16(8-10-18)22(5)21(3,4)14-23-17(13-24)12-20-19(23)11-15(2)26-20;1-9-8-6-4-2-3-5-7-8/h7-13H,6,14H2,1-5H3;8-9H,2-7H2,1H3
InChIKeyCDYRPTYMKZJCCR-UHFFFAOYSA-N
XLogP6.60
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165646
N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide
CID 142692127
4-(4-ethoxy-N-methylanilino)benzaldehyde
CID 12657169
1-[2-(4-ethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 147131335
4-N-(4-ethoxyphenyl)-1-N-methylcyclohexane-1,4-diamine
CID 117027472
N-[3-(4-ethoxyphenoxy)-2,2-dimethylpropyl]cyclopropanamine
CID 79627900
1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea
CID 11453307
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
N,N-dicyclohexyl-4-ethoxybenzamide
CID 4227580
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152290
N-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-ethoxyphenyl)formamide
CID 53432970
1-cyclopentyl-3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108635930

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine?
The IUPAC name of 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine (CID 143131089) is 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine.
What is the SMILES notation for 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine?
The canonical SMILES for 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine is CCOc1ccc(N(C)C(C)(C)Cn2c(C=O)cc3oc(C)cc32)cc1.CNC1CCCCCC1.
What is the InChIKey of 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine?
The InChIKey is CDYRPTYMKZJCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C8H17N/c1-6-25-18-9-7-16(8-10-18)22(5)21(3,4)14-23-17(13-24)12-20-19(23)11-15(2)26-20;1-9-8-6-4-2-3-5-7-8/h7-13H,6,14H2,1-5H3;8-9H,2-7H2,1H3.
What are the key properties of 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine?
4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine has a molecular weight of 481.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxy-N-methylanilino)-2-methylpropyl]-2-methylfuro[3,2-b]pyrrole-5-carbaldehyde;N-methylcycloheptanamine is sourced from PubChem (CID 143131089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).