N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide

C33H39FN6O3 — CID 66639324

IUPACN-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)NN=Cc1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C33H39FN6O3/c34-28-9-5-6-25(21-28)23-35-37-33(43)30-22-29(40-12-2-1-3-13-40)10-11-31(30)36-32(42)27-8-4-7-26(20-27)24-39-16-14-38(15-17-39)18-19-41/h4-11,20-23,41H,1-3,12-19,24H2,(H,36,42)(H,37,43)
InChIKeyJIIUTOQWTDDCJN-UHFFFAOYSA-N
MW586.71 g/mol
LogP3.94
Rot. Bonds10

About N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide

N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 66639324) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID66639324
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC NameN-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)NN=Cc1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C33H39FN6O3/c34-28-9-5-6-25(21-28)23-35-37-33(43)30-22-29(40-12-2-1-3-13-40)10-11-31(30)36-32(42)27-8-4-7-26(20-27)24-39-16-14-38(15-17-39)18-19-41/h4-11,20-23,41H,1-3,12-19,24H2,(H,36,42)(H,37,43)
InChIKeyJIIUTOQWTDDCJN-UHFFFAOYSA-N
XLogP3.94
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
CID 23107339
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060866
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 86709224
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060854
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638949
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid
CID 122525169

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 66639324) is N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)NN=Cc1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1.
What is the InChIKey of N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is JIIUTOQWTDDCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3/c34-28-9-5-6-25(21-28)23-35-37-33(43)30-22-29(40-12-2-1-3-13-40)10-11-31(30)36-32(42)27-8-4-7-26(20-27)24-39-16-14-38(15-17-39)18-19-41/h4-11,20-23,41H,1-3,12-19,24H2,(H,36,42)(H,37,43).
What are the key properties of N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 586.71 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 66639324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).