1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione

C21H27ClN4O3 — CID 24779706

IUPAC1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
SMILESO=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1
InChIInChI=1S/C21H27ClN4O3/c22-16-6-7-19-17(14-16)18(8-13-29-19)23-26-15-20(27)25(21(26)28)12-5-4-11-24-9-2-1-3-10-24/h6-7,14H,1-5,8-13,15H2/b23-18+
InChIKeyACEQFFQZRWIKGD-PTGBLXJZSA-N
MW418.93 g/mol
LogP3.36
Rot. Bonds6

About 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione

1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione (PubChem CID 24779706) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
PubChem CID24779706
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
SMILESO=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1
InChIInChI=1S/C21H27ClN4O3/c22-16-6-7-19-17(14-16)18(8-13-29-19)23-26-15-20(27)25(21(26)28)12-5-4-11-24-9-2-1-3-10-24/h6-7,14H,1-5,8-13,15H2/b23-18+
InChIKeyACEQFFQZRWIKGD-PTGBLXJZSA-N
XLogP3.36
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione (CID 24779706) is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione is O=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1.
What is the InChIKey of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The InChIKey is ACEQFFQZRWIKGD-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c22-16-6-7-19-17(14-16)18(8-13-29-19)23-26-15-20(27)25(21(26)28)12-5-4-11-24-9-2-1-3-10-24/h6-7,14H,1-5,8-13,15H2/b23-18+.
What are the key properties of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione has a molecular weight of 418.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 24779706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).