N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

C22H21ClN4O3 — CID 51061184

IUPACN-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-2-11-30-18-9-7-15(8-10-18)22(29)24-14-20(28)27-25-13-17-12-16-5-3-4-6-19(16)26-21(17)23/h3-10,12-13H,2,11,14H2,1H3,(H,24,29)(H,27,28)/b25-13+
InChIKeyDRDPUQTWBCROBP-DHRITJCHSA-N
MW424.89 g/mol
LogP3.56
Rot. Bonds8

About N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (PubChem CID 51061184) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
PubChem CID51061184
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-2-11-30-18-9-7-15(8-10-18)22(29)24-14-20(28)27-25-13-17-12-16-5-3-4-6-19(16)26-21(17)23/h3-10,12-13H,2,11,14H2,1H3,(H,24,29)(H,27,28)/b25-13+
InChIKeyDRDPUQTWBCROBP-DHRITJCHSA-N
XLogP3.56
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6028352
4-butoxy-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136822699
N-[2-[(2Z)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6304212
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 135717106
N-[2-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061291
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 136806694
N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]ethyl]-4-propoxybenzamide
CID 3742619
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 6897391
4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948527
N-[2-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 3351357
3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4119566
4-butoxy-N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6006672

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (CID 51061184) is N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1.
What is the InChIKey of N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The InChIKey is DRDPUQTWBCROBP-DHRITJCHSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-2-11-30-18-9-7-15(8-10-18)22(29)24-14-20(28)27-25-13-17-12-16-5-3-4-6-19(16)26-21(17)23/h3-10,12-13H,2,11,14H2,1H3,(H,24,29)(H,27,28)/b25-13+.
What are the key properties of N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide has a molecular weight of 424.89 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is sourced from PubChem (CID 51061184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).