N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline

C37H47N5O2 — CID 167968917

IUPACN,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
SMILESCCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/C3=C(N4CCOCC4)C(c4ccccc4)CC3)=C2N2CCOCC2)cc1
InChIInChI=1S/C37H47N5O2/c1-3-40(4-2)34-15-10-29(11-16-34)26-31-12-13-32(36(31)41-18-22-43-23-19-41)27-38-39-28-33-14-17-35(30-8-6-5-7-9-30)37(33)42-20-24-44-25-21-42/h5-11,15-16,26-28,35H,3-4,12-14,17-25H2,1-2H3/b31-26+,38-27+,39-28+
InChIKeyPPFGFWOBJFZERX-DVNFWBFDSA-N
MW593.82 g/mol
LogP6.52
Rot. Bonds10

About N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline

N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline (PubChem CID 167968917) has the molecular formula C37H47N5O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
PubChem CID167968917
Molecular FormulaC37H47N5O2
Molecular Weight593.82 g/mol
Exact Mass593.37
IUPAC NameN,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
SMILESCCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/C3=C(N4CCOCC4)C(c4ccccc4)CC3)=C2N2CCOCC2)cc1
InChIInChI=1S/C37H47N5O2/c1-3-40(4-2)34-15-10-29(11-16-34)26-31-12-13-32(36(31)41-18-22-43-23-19-41)27-38-39-28-33-14-17-35(30-8-6-5-7-9-30)37(33)42-20-24-44-25-21-42/h5-11,15-16,26-28,35H,3-4,12-14,17-25H2,1-2H3/b31-26+,38-27+,39-28+
InChIKeyPPFGFWOBJFZERX-DVNFWBFDSA-N
XLogP6.52
TPSA52.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline (CID 167968917) is N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline is CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/C3=C(N4CCOCC4)C(c4ccccc4)CC3)=C2N2CCOCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The InChIKey is PPFGFWOBJFZERX-DVNFWBFDSA-N. The full InChI is InChI=1S/C37H47N5O2/c1-3-40(4-2)34-15-10-29(11-16-34)26-31-12-13-32(36(31)41-18-22-43-23-19-41)27-38-39-28-33-14-17-35(30-8-6-5-7-9-30)37(33)42-20-24-44-25-21-42/h5-11,15-16,26-28,35H,3-4,12-14,17-25H2,1-2H3/b31-26+,38-27+,39-28+.
What are the key properties of N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline has a molecular weight of 593.82 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(E)-[(E)-(2-morpholin-4-yl-3-phenylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline is sourced from PubChem (CID 167968917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).