N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide

C18H27N3O3 — CID 134053863

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCCC3CNNC32)c(OC)c1
InChIInChI=1S/C18H27N3O3/c1-11(14-8-7-13(23-2)9-16(14)24-3)20-18(22)15-6-4-5-12-10-19-21-17(12)15/h7-9,11-12,15,17,19,21H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyLKLDYYASLLHKEO-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.77
Rot. Bonds5

About N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide (PubChem CID 134053863) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
PubChem CID134053863
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCCC3CNNC32)c(OC)c1
InChIInChI=1S/C18H27N3O3/c1-11(14-8-7-13(23-2)9-16(14)24-3)20-18(22)15-6-4-5-12-10-19-21-17(12)15/h7-9,11-12,15,17,19,21H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyLKLDYYASLLHKEO-UHFFFAOYSA-N
XLogP1.77
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94045256
N-[1-(2,4-dimethoxyphenyl)ethyl]azocane-1-carboxamide
CID 87004692
N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119272446
2-amino-N-[1-(2-methoxyphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119683016
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
1-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65465281
N-[2-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706429
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 78870898
(2R)-2-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 79011400
(2S)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119691813
N-[1-(2,4-dimethoxyphenyl)ethyl]cyclohexanamine
CID 43189974
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide (CID 134053863) is N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide is COc1ccc(C(C)NC(=O)C2CCCC3CNNC32)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The InChIKey is LKLDYYASLLHKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(14-8-7-13(23-2)9-16(14)24-3)20-18(22)15-6-4-5-12-10-19-21-17(12)15/h7-9,11-12,15,17,19,21H,4-6,10H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide is sourced from PubChem (CID 134053863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).