1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

C21H25N5O — CID 94867369

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCC1(C)CC[C@@H](NC(=O)NCCNc2ncccc2C#N)c2ccccc21
InChIInChI=1S/C21H25N5O/c1-21(2)10-9-18(16-7-3-4-8-17(16)21)26-20(27)25-13-12-24-19-15(14-22)6-5-11-23-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,23,24)(H2,25,26,27)/t18-/m1/s1
InChIKeyAFXCXAJTWBVIFL-GOSISDBHSA-N
MW363.47 g/mol
LogP3.48
Rot. Bonds5

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (PubChem CID 94867369) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
PubChem CID94867369
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCC1(C)CC[C@@H](NC(=O)NCCNc2ncccc2C#N)c2ccccc21
InChIInChI=1S/C21H25N5O/c1-21(2)10-9-18(16-7-3-4-8-17(16)21)26-20(27)25-13-12-24-19-15(14-22)6-5-11-23-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,23,24)(H2,25,26,27)/t18-/m1/s1
InChIKeyAFXCXAJTWBVIFL-GOSISDBHSA-N
XLogP3.48
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (CID 94867369) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is CC1(C)CC[C@@H](NC(=O)NCCNc2ncccc2C#N)c2ccccc21.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The InChIKey is AFXCXAJTWBVIFL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O/c1-21(2)10-9-18(16-7-3-4-8-17(16)21)26-20(27)25-13-12-24-19-15(14-22)6-5-11-23-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,23,24)(H2,25,26,27)/t18-/m1/s1.
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea has a molecular weight of 363.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is sourced from PubChem (CID 94867369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).