3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide

C27H30N4O — CID 44547186

IUPAC3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C27H30N4O/c1-19(2)29-26(32)27(3,4)25(31-16-15-28-18-31)21-10-12-23(13-11-21)30-24-14-9-20-7-5-6-8-22(20)17-24/h5-19,25,30H,1-4H3,(H,29,32)
InChIKeyVKUPJDJTVJDNPB-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.92
Rot. Bonds7

About 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide

3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide (PubChem CID 44547186) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide
PubChem CID44547186
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C27H30N4O/c1-19(2)29-26(32)27(3,4)25(31-16-15-28-18-31)21-10-12-23(13-11-21)30-24-14-9-20-7-5-6-8-22(20)17-24/h5-19,25,30H,1-4H3,(H,29,32)
InChIKeyVKUPJDJTVJDNPB-UHFFFAOYSA-N
XLogP5.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide (CID 44547186) is 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide?
The InChIKey is VKUPJDJTVJDNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-19(2)29-26(32)27(3,4)25(31-16-15-28-18-31)21-10-12-23(13-11-21)30-24-14-9-20-7-5-6-8-22(20)17-24/h5-19,25,30H,1-4H3,(H,29,32).
What are the key properties of 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide?
3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide has a molecular weight of 426.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 44547186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).