(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid

C20H29ClN4O5 — CID 150441116

IUPAC(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(C(=O)/C=C/C(=O)O)CC2OCCC(C)C)nc1Cl
InChIInChI=1S/C20H29ClN4O5/c1-4-13-18(21)24-19(22-13)20(29)23-14-7-9-25(16(26)5-6-17(27)28)11-15(14)30-10-8-12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,22,24)(H,23,29)(H,27,28)/b6-5+
InChIKeyHLUFZWCAQBZPAS-AATRIKPKSA-N
MW440.93 g/mol
LogP2.03
Rot. Bonds9

About (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 150441116) has the molecular formula C20H29ClN4O5 and a molecular weight of 440.93 g/mol. Its IUPAC name is (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID150441116
Molecular FormulaC20H29ClN4O5
Molecular Weight440.93 g/mol
Exact Mass440.18
IUPAC Name(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(C(=O)/C=C/C(=O)O)CC2OCCC(C)C)nc1Cl
InChIInChI=1S/C20H29ClN4O5/c1-4-13-18(21)24-19(22-13)20(29)23-14-7-9-25(16(26)5-6-17(27)28)11-15(14)30-10-8-12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,22,24)(H,23,29)(H,27,28)/b6-5+
InChIKeyHLUFZWCAQBZPAS-AATRIKPKSA-N
XLogP2.03
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 150441116) is (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid is CCc1[nH]c(C(=O)NC2CCN(C(=O)/C=C/C(=O)O)CC2OCCC(C)C)nc1Cl.
What is the InChIKey of (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is HLUFZWCAQBZPAS-AATRIKPKSA-N. The full InChI is InChI=1S/C20H29ClN4O5/c1-4-13-18(21)24-19(22-13)20(29)23-14-7-9-25(16(26)5-6-17(27)28)11-15(14)30-10-8-12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,22,24)(H,23,29)(H,27,28)/b6-5+.
What are the key properties of (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 440.93 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 150441116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).