N-naphtho[1,2-b]phenanthren-14-ylbutanamide

C26H21NO — CID 90486931

IUPACN-naphtho[1,2-b]phenanthren-14-ylbutanamide
SMILESCCCC(=O)Nc1c2ccc3ccccc3c2cc2ccc3ccccc3c12
InChIInChI=1S/C26H21NO/c1-2-7-24(28)27-26-22-15-14-17-8-3-5-10-20(17)23(22)16-19-13-12-18-9-4-6-11-21(18)25(19)26/h3-6,8-16H,2,7H2,1H3,(H,27,28)
InChIKeyWDINWSOCCYCUCT-UHFFFAOYSA-N
MW363.46 g/mol
LogP7.04
Rot. Bonds3

About N-naphtho[1,2-b]phenanthren-14-ylbutanamide

N-naphtho[1,2-b]phenanthren-14-ylbutanamide (PubChem CID 90486931) has the molecular formula C26H21NO and a molecular weight of 363.46 g/mol. Its IUPAC name is N-naphtho[1,2-b]phenanthren-14-ylbutanamide.

Molecular Properties

Compound NameN-naphtho[1,2-b]phenanthren-14-ylbutanamide
PubChem CID90486931
Molecular FormulaC26H21NO
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC NameN-naphtho[1,2-b]phenanthren-14-ylbutanamide
SMILESCCCC(=O)Nc1c2ccc3ccccc3c2cc2ccc3ccccc3c12
InChIInChI=1S/C26H21NO/c1-2-7-24(28)27-26-22-15-14-17-8-3-5-10-20(17)23(22)16-19-13-12-18-9-4-6-11-21(18)25(19)26/h3-6,8-16H,2,7H2,1H3,(H,27,28)
InChIKeyWDINWSOCCYCUCT-UHFFFAOYSA-N
XLogP7.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-naphtho[1,2-b]phenanthren-14-ylbutanamide?
The IUPAC name of N-naphtho[1,2-b]phenanthren-14-ylbutanamide (CID 90486931) is N-naphtho[1,2-b]phenanthren-14-ylbutanamide.
What is the SMILES notation for N-naphtho[1,2-b]phenanthren-14-ylbutanamide?
The canonical SMILES for N-naphtho[1,2-b]phenanthren-14-ylbutanamide is CCCC(=O)Nc1c2ccc3ccccc3c2cc2ccc3ccccc3c12.
What is the InChIKey of N-naphtho[1,2-b]phenanthren-14-ylbutanamide?
The InChIKey is WDINWSOCCYCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO/c1-2-7-24(28)27-26-22-15-14-17-8-3-5-10-20(17)23(22)16-19-13-12-18-9-4-6-11-21(18)25(19)26/h3-6,8-16H,2,7H2,1H3,(H,27,28).
What are the key properties of N-naphtho[1,2-b]phenanthren-14-ylbutanamide?
N-naphtho[1,2-b]phenanthren-14-ylbutanamide has a molecular weight of 363.46 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphtho[1,2-b]phenanthren-14-ylbutanamide is sourced from PubChem (CID 90486931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).