N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide

C21H21N3O2 — CID 58407516

IUPACN-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccccc1)=CC1(CCCC1)O2
InChIInChI=1S/C21H21N3O2/c22-20(23)24-19(25)15-8-9-18-16(12-15)17(14-6-2-1-3-7-14)13-21(26-18)10-4-5-11-21/h1-3,6-9,12-13H,4-5,10-11H2,(H4,22,23,24,25)
InChIKeyBNESRFWVKUCGLI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.24
Rot. Bonds2

About N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide

N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide (PubChem CID 58407516) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide
PubChem CID58407516
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccccc1)=CC1(CCCC1)O2
InChIInChI=1S/C21H21N3O2/c22-20(23)24-19(25)15-8-9-18-16(12-15)17(14-6-2-1-3-7-14)13-21(26-18)10-4-5-11-21/h1-3,6-9,12-13H,4-5,10-11H2,(H4,22,23,24,25)
InChIKeyBNESRFWVKUCGLI-UHFFFAOYSA-N
XLogP3.24
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide (CID 58407516) is N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1ccccc1)=CC1(CCCC1)O2.
What is the InChIKey of N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide?
The InChIKey is BNESRFWVKUCGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-20(23)24-19(25)15-8-9-18-16(12-15)17(14-6-2-1-3-7-14)13-21(26-18)10-4-5-11-21/h1-3,6-9,12-13H,4-5,10-11H2,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide?
N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide is sourced from PubChem (CID 58407516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).