1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride

C21H29ClN4O2 — CID 24843878

IUPAC1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride
SMILESCCN(CC)CC/C(=N/NC(=O)Nc1ccc(OC)cc1)c1ccccc1.Cl
InChIInChI=1S/C21H28N4O2.ClH/c1-4-25(5-2)16-15-20(17-9-7-6-8-10-17)23-24-21(26)22-18-11-13-19(27-3)14-12-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,22,24,26);1H/b23-20-;
InChIKeyRXTPSNSIZGSEDJ-QTXBERLJSA-N
MW404.94 g/mol
LogP4.37
Rot. Bonds9

About 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride

1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride (PubChem CID 24843878) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride
PubChem CID24843878
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride
SMILESCCN(CC)CC/C(=N/NC(=O)Nc1ccc(OC)cc1)c1ccccc1.Cl
InChIInChI=1S/C21H28N4O2.ClH/c1-4-25(5-2)16-15-20(17-9-7-6-8-10-17)23-24-21(26)22-18-11-13-19(27-3)14-12-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,22,24,26);1H/b23-20-;
InChIKeyRXTPSNSIZGSEDJ-QTXBERLJSA-N
XLogP4.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride?
The IUPAC name of 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride (CID 24843878) is 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride?
The canonical SMILES for 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride is CCN(CC)CC/C(=N/NC(=O)Nc1ccc(OC)cc1)c1ccccc1.Cl.
What is the InChIKey of 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride?
The InChIKey is RXTPSNSIZGSEDJ-QTXBERLJSA-N. The full InChI is InChI=1S/C21H28N4O2.ClH/c1-4-25(5-2)16-15-20(17-9-7-6-8-10-17)23-24-21(26)22-18-11-13-19(27-3)14-12-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,22,24,26);1H/b23-20-;.
What are the key properties of 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride?
1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-(diethylamino)-1-phenylpropylidene]amino]-3-(4-methoxyphenyl)urea;hydrochloride is sourced from PubChem (CID 24843878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).