ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate

C18H29NO2 — CID 43321695

IUPACethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-6-21-18(20)15-7-9-16(10-8-15)19-17(11-13(2)3)12-14(4)5/h7-10,13-14,17,19H,6,11-12H2,1-5H3
InChIKeyVGDQQLHWTNRZIX-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.74
Rot. Bonds8

About ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate

ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate (PubChem CID 43321695) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
PubChem CID43321695
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-6-21-18(20)15-7-9-16(10-8-15)19-17(11-13(2)3)12-14(4)5/h7-10,13-14,17,19H,6,11-12H2,1-5H3
InChIKeyVGDQQLHWTNRZIX-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-[(5-amino-1-methoxypentan-2-yl)amino]benzoate
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sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate?
The IUPAC name of ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate (CID 43321695) is ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate?
The canonical SMILES for ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate is CCOC(=O)c1ccc(NC(CC(C)C)CC(C)C)cc1.
What is the InChIKey of ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate?
The InChIKey is VGDQQLHWTNRZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-21-18(20)15-7-9-16(10-8-15)19-17(11-13(2)3)12-14(4)5/h7-10,13-14,17,19H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate?
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate has a molecular weight of 291.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate is sourced from PubChem (CID 43321695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).