N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

C29H45N3O3 — CID 127037933

IUPACN-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H45N3O3/c1-10-29(11-2,22-13-15-24(21(4)19-22)35-20-26(33)28(5,6)7)25-16-14-23(32(25)12-3)27(34)30-17-18-31(8)9/h13-16,19H,10-12,17-18,20H2,1-9H3,(H,30,34)
InChIKeyJGFKOJOXQAGLGU-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.21
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (PubChem CID 127037933) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
PubChem CID127037933
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC NameN-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H45N3O3/c1-10-29(11-2,22-13-15-24(21(4)19-22)35-20-26(33)28(5,6)7)25-16-14-23(32(25)12-3)27(34)30-17-18-31(8)9/h13-16,19H,10-12,17-18,20H2,1-9H3,(H,30,34)
InChIKeyJGFKOJOXQAGLGU-UHFFFAOYSA-N
XLogP5.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (CID 127037933) is N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is JGFKOJOXQAGLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-10-29(11-2,22-13-15-24(21(4)19-22)35-20-26(33)28(5,6)7)25-16-14-23(32(25)12-3)27(34)30-17-18-31(8)9/h13-16,19H,10-12,17-18,20H2,1-9H3,(H,30,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 127037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).