3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide

C31H48N5O3P — CID 3406499

IUPAC3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCCN(CC)c1ccc(C=C2CCC(C(=O)NP(=O)(N3CCCCC3)N3CCCCC3)=C2N2CCOCC2)cc1
InChIInChI=1S/C31H48N5O3P/c1-3-33(4-2)28-14-11-26(12-15-28)25-27-13-16-29(30(27)34-21-23-39-24-22-34)31(37)32-40(38,35-17-7-5-8-18-35)36-19-9-6-10-20-36/h11-12,14-15,25H,3-10,13,16-24H2,1-2H3,(H,32,37,38)
InChIKeySCFFTSJYTRNQGF-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.49
Rot. Bonds9

About 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide

3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide (PubChem CID 3406499) has the molecular formula C31H48N5O3P and a molecular weight of 569.73 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide
PubChem CID3406499
Molecular FormulaC31H48N5O3P
Molecular Weight569.73 g/mol
Exact Mass569.35
IUPAC Name3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCCN(CC)c1ccc(C=C2CCC(C(=O)NP(=O)(N3CCCCC3)N3CCCCC3)=C2N2CCOCC2)cc1
InChIInChI=1S/C31H48N5O3P/c1-3-33(4-2)28-14-11-26(12-15-28)25-27-13-16-29(30(27)34-21-23-39-24-22-34)31(37)32-40(38,35-17-7-5-8-18-35)36-19-9-6-10-20-36/h11-12,14-15,25H,3-10,13,16-24H2,1-2H3,(H,32,37,38)
InChIKeySCFFTSJYTRNQGF-UHFFFAOYSA-N
XLogP5.49
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[4-(diethylamino)phenyl]methylidene]-N-dipyrrolidin-1-ylphosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide
CID 75408561
N-[[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydroxylamine
CID 23876396
N,N-diethyl-4-[(3-methanehydrazonoyl-2-morpholin-4-ylcyclopent-2-en-1-ylidene)methyl]aniline
CID 3725515
3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
CID 42917264
2-[2-[[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 154774464
ethyl 3-benzylidene-2-morpholin-4-ylcyclopentene-1-carboxylate
CID 5026808
N,N-diethyl-4-[(E)-[2-morpholin-4-yl-3-[(Z)-[(E)-pyridin-3-ylmethylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
CID 92954270
N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
CID 4194976
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
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-2-morpholin-4-ylethane-1,2-dione
CID 3458596
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
N-[4-(diethylamino)phenyl]-2-(4-morpholin-4-ylphenyl)acetamide
CID 110424765

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide?
The IUPAC name of 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide (CID 3406499) is 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide is CCN(CC)c1ccc(C=C2CCC(C(=O)NP(=O)(N3CCCCC3)N3CCCCC3)=C2N2CCOCC2)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide?
The InChIKey is SCFFTSJYTRNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N5O3P/c1-3-33(4-2)28-14-11-26(12-15-28)25-27-13-16-29(30(27)34-21-23-39-24-22-34)31(37)32-40(38,35-17-7-5-8-18-35)36-19-9-6-10-20-36/h11-12,14-15,25H,3-10,13,16-24H2,1-2H3,(H,32,37,38).
What are the key properties of 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide?
3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]methylidene]-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide is sourced from PubChem (CID 3406499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).