(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

C21H29N3O4 — CID 96874005

IUPAC(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
SMILESCCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(N(CC)CC)o2)cc1
InChIInChI=1S/C21H29N3O4/c1-4-24(5-2)21-14-11-18(28-21)15-22-23-20(26)13-12-19(25)16-7-9-17(10-8-16)27-6-3/h7-11,14-15,19,25H,4-6,12-13H2,1-3H3,(H,23,26)/b22-15-/t19-/m1/s1
InChIKeyKTIZQPFINUHQTG-MLPWYGTASA-N
MW387.48 g/mol
LogP3.49
Rot. Bonds11

About (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (PubChem CID 96874005) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

Molecular Properties

Compound Name(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
PubChem CID96874005
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
SMILESCCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(N(CC)CC)o2)cc1
InChIInChI=1S/C21H29N3O4/c1-4-24(5-2)21-14-11-18(28-21)15-22-23-20(26)13-12-19(25)16-7-9-17(10-8-16)27-6-3/h7-11,14-15,19,25H,4-6,12-13H2,1-3H3,(H,23,26)/b22-15-/t19-/m1/s1
InChIKeyKTIZQPFINUHQTG-MLPWYGTASA-N
XLogP3.49
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96874001
(4R)-4-(4-ethoxyphenyl)-4-hydroxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 96874114
(4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96873890
N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194465
N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 126002850
(4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96874073
N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-[4-[(2R)-pentan-2-yl]phenoxy]acetamide
CID 40536060
(4R)-4-hydroxy-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-phenylbutanamide
CID 94833727
(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96873720
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
2-(4-bromophenoxy)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]acetamide
CID 126008441
(4R)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide
CID 96874189

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?
The IUPAC name of (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (CID 96874005) is (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.
What is the SMILES notation for (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?
The canonical SMILES for (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(N(CC)CC)o2)cc1.
What is the InChIKey of (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?
The InChIKey is KTIZQPFINUHQTG-MLPWYGTASA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-24(5-2)21-14-11-18(28-21)15-22-23-20(26)13-12-19(25)16-7-9-17(10-8-16)27-6-3/h7-11,14-15,19,25H,4-6,12-13H2,1-3H3,(H,23,26)/b22-15-/t19-/m1/s1.
What are the key properties of (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?
(4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide has a molecular weight of 387.48 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is sourced from PubChem (CID 96874005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).