2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate

C23H49N3O2 — CID 144765311

IUPAC2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCN(C)CCCN(CCCN(C)C)CCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H49N3O2/c1-22(2,3)19-20(23(4,5)6)21(27)28-18-17-26(15-11-13-24(7)8)16-12-14-25(9)10/h20H,11-19H2,1-10H3
InChIKeyCHFUCZYOTFCHEL-UHFFFAOYSA-N
MW399.66 g/mol
LogP3.83
Rot. Bonds13

About 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate

2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 144765311) has the molecular formula C23H49N3O2 and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID144765311
Molecular FormulaC23H49N3O2
Molecular Weight399.66 g/mol
Exact Mass399.38
IUPAC Name2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCN(C)CCCN(CCCN(C)C)CCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H49N3O2/c1-22(2,3)19-20(23(4,5)6)21(27)28-18-17-26(15-11-13-24(7)8)16-12-14-25(9)10/h20H,11-19H2,1-10H3
InChIKeyCHFUCZYOTFCHEL-UHFFFAOYSA-N
XLogP3.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 145419012
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718
2-(dimethylamino)ethyl 2,3-dimethylbutanoate
CID 153241938
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328
3-[bis[3-(dimethylamino)propyl]amino]propanamide
CID 3097429
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
(2S)-2-amino-N,N-bis[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 61163638

Frequently Asked Questions

What is the IUPAC name of 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 144765311) is 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate is CN(C)CCCN(CCCN(C)C)CCOC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is CHFUCZYOTFCHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N3O2/c1-22(2,3)19-20(23(4,5)6)21(27)28-18-17-26(15-11-13-24(7)8)16-12-14-25(9)10/h20H,11-19H2,1-10H3.
What are the key properties of 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 399.66 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 144765311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).