carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate

C19H29NO4 — CID 162192039

IUPACcarbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
SMILESCCCCN(c1ccccc1)C(C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C18H29NO2.CO2/c1-6-7-13-19(16-11-9-8-10-12-16)17(14(2)3)18(20)21-15(4)5;2-1-3/h8-12,14-15,17H,6-7,13H2,1-5H3;
InChIKeyZQKWNGUQHNKITG-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.69
Rot. Bonds8

About carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate

carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate (PubChem CID 162192039) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
PubChem CID162192039
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namecarbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
SMILESCCCCN(c1ccccc1)C(C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C18H29NO2.CO2/c1-6-7-13-19(16-11-9-8-10-12-16)17(14(2)3)18(20)21-15(4)5;2-1-3/h8-12,14-15,17H,6-7,13H2,1-5H3;
InChIKeyZQKWNGUQHNKITG-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(N-octylanilino)propanamide
CID 138373855
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
2-N-butyl-4-methoxy-3-methyl-2-N-phenylbutane-1,2-diamine
CID 116501784
carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
CID 158303860
N'-pentan-2-yl-N'-phenylpropane-1,3-diamine
CID 107895596
propan-2-yl 2-phenylheptanoate
CID 11075819
N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine
CID 64585381
3-(N-butylanilino)propanamide
CID 63172183
N-butyl-N-[1-(4-methylphenoxy)ethyl]aniline
CID 70632750
benzyl 2-(N-propylanilino)propanoate
CID 174478380
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline
CID 70632939

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate (CID 162192039) is carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate is CCCCN(c1ccccc1)C(C(=O)OC(C)C)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate?
The InChIKey is ZQKWNGUQHNKITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.CO2/c1-6-7-13-19(16-11-9-8-10-12-16)17(14(2)3)18(20)21-15(4)5;2-1-3/h8-12,14-15,17H,6-7,13H2,1-5H3;.
What are the key properties of carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate?
carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate has a molecular weight of 335.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate is sourced from PubChem (CID 162192039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).