(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide

C15H26N4O — CID 164627561

IUPAC(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)[C@@H]1N(C(=O)NCCc2cn(C)cn2)CC1(C)C
InChIInChI=1S/C15H26N4O/c1-11(2)13-15(3,4)9-19(13)14(20)16-7-6-12-8-18(5)10-17-12/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,20)/t13-/m0/s1
InChIKeyAWESILAWINXFRM-ZDUSSCGKSA-N
MW278.40 g/mol
LogP2.04
Rot. Bonds4

About (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide

(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide (PubChem CID 164627561) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide
PubChem CID164627561
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)[C@@H]1N(C(=O)NCCc2cn(C)cn2)CC1(C)C
InChIInChI=1S/C15H26N4O/c1-11(2)13-15(3,4)9-19(13)14(20)16-7-6-12-8-18(5)10-17-12/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,20)/t13-/m0/s1
InChIKeyAWESILAWINXFRM-ZDUSSCGKSA-N
XLogP2.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide (CID 164627561) is (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide is CC(C)[C@@H]1N(C(=O)NCCc2cn(C)cn2)CC1(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide?
The InChIKey is AWESILAWINXFRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4O/c1-11(2)13-15(3,4)9-19(13)14(20)16-7-6-12-8-18(5)10-17-12/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,20)/t13-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide?
(2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-2-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 164627561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).