ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate

C16H25NO3 — CID 142053483

IUPACethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
SMILESCC.CCOC(=O)Nc1ccc(C=O)c(C(C)CC)c1
InChIInChI=1S/C14H19NO3.C2H6/c1-4-10(3)13-8-12(7-6-11(13)9-16)15-14(17)18-5-2;1-2/h6-10H,4-5H2,1-3H3,(H,15,17);1-2H3
InChIKeyFCTPXNYHDILYBR-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.61
Rot. Bonds5

About ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate

ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate (PubChem CID 142053483) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate.

Molecular Properties

Compound Nameethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
PubChem CID142053483
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
SMILESCC.CCOC(=O)Nc1ccc(C=O)c(C(C)CC)c1
InChIInChI=1S/C14H19NO3.C2H6/c1-4-10(3)13-8-12(7-6-11(13)9-16)15-14(17)18-5-2;1-2/h6-10H,4-5H2,1-3H3,(H,15,17);1-2H3
InChIKeyFCTPXNYHDILYBR-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
CID 142053484
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl N-[4-(3-methylbutan-2-ylamino)phenyl]carbamate
CID 43703972
ethyl N-[4-[[(2R,3R)-2-ethyl-3-hydroxybutanoyl]amino]phenyl]carbamate
CID 99794465
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate?
The IUPAC name of ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate (CID 142053483) is ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate.
What is the SMILES notation for ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate?
The canonical SMILES for ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate is CC.CCOC(=O)Nc1ccc(C=O)c(C(C)CC)c1.
What is the InChIKey of ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate?
The InChIKey is FCTPXNYHDILYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C2H6/c1-4-10(3)13-8-12(7-6-11(13)9-16)15-14(17)18-5-2;1-2/h6-10H,4-5H2,1-3H3,(H,15,17);1-2H3.
What are the key properties of ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate?
ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate has a molecular weight of 279.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate is sourced from PubChem (CID 142053483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).