1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

C21H28ClN5O3 — CID 24954147

IUPAC1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIInChI=1S/C21H28ClN5O3/c1-24-9-11-25(12-10-24)7-2-3-8-26-20(28)15-27(21(26)29)23-18-6-13-30-19-5-4-16(22)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3/b23-18+
InChIKeyHCCQMWRXEKOJGI-PTGBLXJZSA-N
MW433.94 g/mol
LogP2.12
Rot. Bonds6

About 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (PubChem CID 24954147) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
PubChem CID24954147
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIInChI=1S/C21H28ClN5O3/c1-24-9-11-25(12-10-24)7-2-3-8-26-20(28)15-27(21(26)29)23-18-6-13-30-19-5-4-16(22)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3/b23-18+
InChIKeyHCCQMWRXEKOJGI-PTGBLXJZSA-N
XLogP2.12
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (CID 24954147) is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1.
What is the InChIKey of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The InChIKey is HCCQMWRXEKOJGI-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-24-9-11-25(12-10-24)7-2-3-8-26-20(28)15-27(21(26)29)23-18-6-13-30-19-5-4-16(22)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3/b23-18+.
What are the key properties of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione has a molecular weight of 433.94 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).