N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C31H31ClN4O3 — CID 11103530

IUPACN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C31H31ClN4O3/c1-35(2)16-17-36(21-22-8-4-3-5-9-22)30(38)19-23-12-13-25(27-11-7-6-10-26(23)27)20-33-34-31(39)24-14-15-29(37)28(32)18-24/h3-15,18,20,37H,16-17,19,21H2,1-2H3,(H,34,39)/b33-20+
InChIKeyRRIIXDKWDRHQLX-FMFFXOCNSA-N
MW543.07 g/mol
LogP5.10
Rot. Bonds10

About N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 11103530) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID11103530
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC NameN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C31H31ClN4O3/c1-35(2)16-17-36(21-22-8-4-3-5-9-22)30(38)19-23-12-13-25(27-11-7-6-10-26(23)27)20-33-34-31(39)24-14-15-29(37)28(32)18-24/h3-15,18,20,37H,16-17,19,21H2,1-2H3,(H,34,39)/b33-20+
InChIKeyRRIIXDKWDRHQLX-FMFFXOCNSA-N
XLogP5.10
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.10
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 11103530) is N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is CN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is RRIIXDKWDRHQLX-FMFFXOCNSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-35(2)16-17-36(21-22-8-4-3-5-9-22)30(38)19-23-12-13-25(27-11-7-6-10-26(23)27)20-33-34-31(39)24-14-15-29(37)28(32)18-24/h3-15,18,20,37H,16-17,19,21H2,1-2H3,(H,34,39)/b33-20+.
What are the key properties of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 543.07 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 11103530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).