N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C23H39N3O2 — CID 123537291

IUPACN-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC1=CC=C(C2CC(C)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)CC1
InChIInChI=1S/C23H39N3O2/c1-8-17-9-11-18(12-10-17)19-13-15(2)26(14-19)22(28)20(23(4,5)6)25-21(27)16(3)24-7/h9,11,15-16,19-20,24H,8,10,12-14H2,1-7H3,(H,25,27)
InChIKeySSSGAEWGYAQETN-UHFFFAOYSA-N
MW389.58 g/mol
LogP3.42
Rot. Bonds6

About N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 123537291) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID123537291
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC NameN-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC1=CC=C(C2CC(C)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)CC1
InChIInChI=1S/C23H39N3O2/c1-8-17-9-11-18(12-10-17)19-13-15(2)26(14-19)22(28)20(23(4,5)6)25-21(27)16(3)24-7/h9,11,15-16,19-20,24H,8,10,12-14H2,1-7H3,(H,25,27)
InChIKeySSSGAEWGYAQETN-UHFFFAOYSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 123537291) is N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CCC1=CC=C(C2CC(C)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)CC1.
What is the InChIKey of N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is SSSGAEWGYAQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O2/c1-8-17-9-11-18(12-10-17)19-13-15(2)26(14-19)22(28)20(23(4,5)6)25-21(27)16(3)24-7/h9,11,15-16,19-20,24H,8,10,12-14H2,1-7H3,(H,25,27).
What are the key properties of N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 389.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123537291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).