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

C20H26ClN5O3 — CID 44593045

IUPAC1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
SMILESCN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIInChI=1S/C20H26ClN5O3/c1-23-8-10-24(11-9-23)6-2-7-25-19(27)14-26(20(25)28)22-17-5-12-29-18-4-3-15(21)13-16(17)18/h3-4,13H,2,5-12,14H2,1H3/b22-17+
InChIKeyACWJDWBHADJNTQ-OQKWZONESA-N
MW419.91 g/mol
LogP1.73
Rot. Bonds5

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

1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione (PubChem CID 44593045) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
PubChem CID44593045
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
SMILESCN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIInChI=1S/C20H26ClN5O3/c1-23-8-10-24(11-9-23)6-2-7-25-19(27)14-26(20(25)28)22-17-5-12-29-18-4-3-15(21)13-16(17)18/h3-4,13H,2,5-12,14H2,1H3/b22-17+
InChIKeyACWJDWBHADJNTQ-OQKWZONESA-N
XLogP1.73
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione (CID 44593045) is 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione is CN1CCN(CCCN2C(=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-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The InChIKey is ACWJDWBHADJNTQ-OQKWZONESA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-23-8-10-24(11-9-23)6-2-7-25-19(27)14-26(20(25)28)22-17-5-12-29-18-4-3-15(21)13-16(17)18/h3-4,13H,2,5-12,14H2,1H3/b22-17+.
What are the key properties of 1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
1-[(E)-(6-chloro-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione has a molecular weight of 419.91 g/mol, XLogP of 1.73, 5 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-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 44593045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).