N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C28H25ClN4O3 — CID 71450867

IUPACN-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNC(=O)[C@H](Cc1ccccc1)NCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C28H25ClN4O3/c29-24-15-19(12-13-26(24)34)28(36)33-32-17-21-11-10-20(22-8-4-5-9-23(21)22)16-31-25(27(30)35)14-18-6-2-1-3-7-18/h1-13,15,17,25,31,34H,14,16H2,(H2,30,35)(H,33,36)/b32-17+/t25-/m0/s1
InChIKeyUBIPOGNVTBFSGH-VURDCNJBSA-N
MW500.99 g/mol
LogP4.15
Rot. Bonds9

About N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 71450867) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID71450867
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC NameN-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNC(=O)[C@H](Cc1ccccc1)NCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C28H25ClN4O3/c29-24-15-19(12-13-26(24)34)28(36)33-32-17-21-11-10-20(22-8-4-5-9-23(21)22)16-31-25(27(30)35)14-18-6-2-1-3-7-18/h1-13,15,17,25,31,34H,14,16H2,(H2,30,35)(H,33,36)/b32-17+/t25-/m0/s1
InChIKeyUBIPOGNVTBFSGH-VURDCNJBSA-N
XLogP4.15
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 10864579
4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalene-1-carboxylic acid [2-(4-chloro-phenyl)-ethyl]-amide
CID 10907299
3-chloro-N-[(E)-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 10918616
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-benzyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10929597
3-Chloro-4-hydroxy-benzoic acid {4-[4-(4-chloro-benzyl)-piperazine-1-carbonyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10951864
3-Chloro-4-hydroxy-benzoic acid (4-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 10970292
2-{4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N,N-diethyl-acetamide
CID 10982999
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 11048896
3-Chloro-4-hydroxy-benzoic acid (5-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 11068219
3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 11082135
3-Chloro-4-hydroxy-benzoic acid {4-[2-(2-methyl-piperidin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 11091831
N-Benzyl-2-{4-[(3-chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N-(2-dimethylamino-ethyl)-acetamide
CID 11103530

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 71450867) is N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is NC(=O)[C@H](Cc1ccccc1)NCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is UBIPOGNVTBFSGH-VURDCNJBSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c29-24-15-19(12-13-26(24)34)28(36)33-32-17-21-11-10-20(22-8-4-5-9-23(21)22)16-31-25(27(30)35)14-18-6-2-1-3-7-18/h1-13,15,17,25,31,34H,14,16H2,(H2,30,35)(H,33,36)/b32-17+/t25-/m0/s1.
What are the key properties of N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 500.99 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 71450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).