N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H21N3O5 — CID 135733837

IUPACN-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1OC
InChIInChI=1S/C22H21N3O5/c1-29-19-10-8-15(11-20(19)30-2)22(28)23-13-21(27)25-24-12-17-16-6-4-3-5-14(16)7-9-18(17)26/h3-12,26H,13H2,1-2H3,(H,23,28)(H,25,27)/b24-12+
InChIKeyBBIKKKZRAKKQGJ-WYMPLXKRSA-N
MW407.43 g/mol
LogP2.44
Rot. Bonds7

About N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 135733837) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID135733837
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1OC
InChIInChI=1S/C22H21N3O5/c1-29-19-10-8-15(11-20(19)30-2)22(28)23-13-21(27)25-24-12-17-16-6-4-3-5-14(16)7-9-18(17)26/h3-12,26H,13H2,1-2H3,(H,23,28)(H,25,27)/b24-12+
InChIKeyBBIKKKZRAKKQGJ-WYMPLXKRSA-N
XLogP2.44
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3725273
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135616123
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 135717106
3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135650440
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 136750606
[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
3,4-dimethoxy-N-[2-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3893797
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 135733837) is N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is BBIKKKZRAKKQGJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-29-19-10-8-15(11-20(19)30-2)22(28)23-13-21(27)25-24-12-17-16-6-4-3-5-14(16)7-9-18(17)26/h3-12,26H,13H2,1-2H3,(H,23,28)(H,25,27)/b24-12+.
What are the key properties of N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 407.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135733837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).