(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C24H30N4O4 — CID 175745374

IUPAC(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILES[H]/N=C(\N)N(C/C=C/c1ccc(O)cc1)CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C24H30N4O4/c1-32-22-17-19(8-12-21(22)30)9-13-23(31)27-14-2-3-15-28(24(25)26)16-4-5-18-6-10-20(29)11-7-18/h4-13,17,29-30H,2-3,14-16H2,1H3,(H3,25,26)(H,27,31)/b5-4+,13-9+
InChIKeyCBDOZGOFGJIVMQ-CCKNLQGCSA-N
MW438.53 g/mol
LogP2.92
Rot. Bonds11

About (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 175745374) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID175745374
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILES[H]/N=C(\N)N(C/C=C/c1ccc(O)cc1)CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C24H30N4O4/c1-32-22-17-19(8-12-21(22)30)9-13-23(31)27-14-2-3-15-28(24(25)26)16-4-5-18-6-10-20(29)11-7-18/h4-13,17,29-30H,2-3,14-16H2,1H3,(H3,25,26)(H,27,31)/b5-4+,13-9+
InChIKeyCBDOZGOFGJIVMQ-CCKNLQGCSA-N
XLogP2.92
TPSA131.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127029428

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 175745374) is (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is [H]/N=C(\N)N(C/C=C/c1ccc(O)cc1)CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is CBDOZGOFGJIVMQ-CCKNLQGCSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-22-17-19(8-12-21(22)30)9-13-23(31)27-14-2-3-15-28(24(25)26)16-4-5-18-6-10-20(29)11-7-18/h4-13,17,29-30H,2-3,14-16H2,1H3,(H3,25,26)(H,27,31)/b5-4+,13-9+.
What are the key properties of (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 2.92, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[carbamimidoyl-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 175745374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).