1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

C22H33N3O — CID 97495938

IUPAC1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1
InChIInChI=1S/C22H33N3O/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20/h4-7,20H,3,8-17H2,1-2H3
InChIKeyHERSFUNLMBIDBO-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.77
Rot. Bonds5

About 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495938) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495938
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1
InChIInChI=1S/C22H33N3O/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20/h4-7,20H,3,8-17H2,1-2H3
InChIKeyHERSFUNLMBIDBO-UHFFFAOYSA-N
XLogP2.77
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495938) is 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is HERSFUNLMBIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20/h4-7,20H,3,8-17H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 355.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).