(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine

C20H29N3O2 — CID 95778593

IUPAC(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCCOCc1cc(CN[C@H]2CCCc3c2cnn3CC)ccc1OC
InChIInChI=1S/C20H29N3O2/c1-4-23-19-8-6-7-18(17(19)13-22-23)21-12-15-9-10-20(24-3)16(11-15)14-25-5-2/h9-11,13,18,21H,4-8,12,14H2,1-3H3/t18-/m0/s1
InChIKeyYTAXPWNEDOHXAJ-SFHVURJKSA-N
MW343.47 g/mol
LogP3.62
Rot. Bonds8

About (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine

(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 95778593) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID95778593
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCCOCc1cc(CN[C@H]2CCCc3c2cnn3CC)ccc1OC
InChIInChI=1S/C20H29N3O2/c1-4-23-19-8-6-7-18(17(19)13-22-23)21-12-15-9-10-20(24-3)16(11-15)14-25-5-2/h9-11,13,18,21H,4-8,12,14H2,1-3H3/t18-/m0/s1
InChIKeyYTAXPWNEDOHXAJ-SFHVURJKSA-N
XLogP3.62
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778611
(4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778561
(4S)-1-ethyl-N-[(4-methoxy-3-propoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 95778587
(4R)-1-ethyl-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 95778666
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38059936
2-[4-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 136579125
1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 55630003
(4R)-N-[(5-bromothiophen-3-yl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778566
(4R)-1-ethyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 95778690
(4R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778646
(4R)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060056
1-ethyl-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384385

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine (CID 95778593) is (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine is CCOCc1cc(CN[C@H]2CCCc3c2cnn3CC)ccc1OC.
What is the InChIKey of (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is YTAXPWNEDOHXAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-23-19-8-6-7-18(17(19)13-22-23)21-12-15-9-10-20(24-3)16(11-15)14-25-5-2/h9-11,13,18,21H,4-8,12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine?
(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 343.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 95778593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).