ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate

C20H33N3O3 — CID 59626970

IUPACethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate
SMILES[H]/N=c1\ccc(C(=O)N(CCC(C)C)CCC(C)C)cn1CC(=O)OCC
InChIInChI=1S/C20H33N3O3/c1-6-26-19(24)14-23-13-17(7-8-18(23)21)20(25)22(11-9-15(2)3)12-10-16(4)5/h7-8,13,15-16,21H,6,9-12,14H2,1-5H3/b21-18+
InChIKeyPMYMUWGJUSKNOX-DYTRJAOYSA-N
MW363.50 g/mol
LogP3.07
Rot. Bonds10

About ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate

ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate (PubChem CID 59626970) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate
PubChem CID59626970
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nameethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate
SMILES[H]/N=c1\ccc(C(=O)N(CCC(C)C)CCC(C)C)cn1CC(=O)OCC
InChIInChI=1S/C20H33N3O3/c1-6-26-19(24)14-23-13-17(7-8-18(23)21)20(25)22(11-9-15(2)3)12-10-16(4)5/h7-8,13,15-16,21H,6,9-12,14H2,1-5H3/b21-18+
InChIKeyPMYMUWGJUSKNOX-DYTRJAOYSA-N
XLogP3.07
TPSA75.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-bromo-2-imino-1-pyridinyl)acetate;hydrobromide
CID 86652071
ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 59626983
4-amino-N,N-bis(3-methylbutyl)benzamide;hydrochloride
CID 119672598
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
N,N-bis(3-methylbutyl)furan-3-carboxamide
CID 78833315
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672188
3-amino-N,N-bis(3-methylbutyl)benzamide
CID 60939254
4-amino-1-ethyl-N,N-bis(3-methylbutyl)pyrrole-2-carboxamide
CID 61106069
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
6-methyl-N,N-bis(3-methylbutyl)pyridine-2-carboxamide
CID 78848576
2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
CID 82324747
ethyl 3-[bis(3-methylbutyl)amino]butanoate
CID 107870305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate (CID 59626970) is ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate is [H]/N=c1\ccc(C(=O)N(CCC(C)C)CCC(C)C)cn1CC(=O)OCC.
What is the InChIKey of ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate?
The InChIKey is PMYMUWGJUSKNOX-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-6-26-19(24)14-23-13-17(7-8-18(23)21)20(25)22(11-9-15(2)3)12-10-16(4)5/h7-8,13,15-16,21H,6,9-12,14H2,1-5H3/b21-18+.
What are the key properties of ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate?
ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate has a molecular weight of 363.50 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate is sourced from PubChem (CID 59626970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).