6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C18H26N4O4 — CID 171034303

IUPAC6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(N[C@@H](C)c2cccc(OC3CCOC3)c2)NC1=O
InChIInChI=1S/C18H26N4O4/c1-11(2)22-17(23)20-16(21-18(22)24)19-12(3)13-5-4-6-14(9-13)26-15-7-8-25-10-15/h4-6,9,11-12,15-16,19H,7-8,10H2,1-3H3,(H,20,23)(H,21,24)/t12-,15?/m0/s1
InChIKeyCMMDQRKZVJZHJO-SFVWDYPZSA-N
MW362.43 g/mol
LogP1.93
Rot. Bonds6

About 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 171034303) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID171034303
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(N[C@@H](C)c2cccc(OC3CCOC3)c2)NC1=O
InChIInChI=1S/C18H26N4O4/c1-11(2)22-17(23)20-16(21-18(22)24)19-12(3)13-5-4-6-14(9-13)26-15-7-8-25-10-15/h4-6,9,11-12,15-16,19H,7-8,10H2,1-3H3,(H,20,23)(H,21,24)/t12-,15?/m0/s1
InChIKeyCMMDQRKZVJZHJO-SFVWDYPZSA-N
XLogP1.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 171034303) is 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)NC(N[C@@H](C)c2cccc(OC3CCOC3)c2)NC1=O.
What is the InChIKey of 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is CMMDQRKZVJZHJO-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11(2)22-17(23)20-16(21-18(22)24)19-12(3)13-5-4-6-14(9-13)26-15-7-8-25-10-15/h4-6,9,11-12,15-16,19H,7-8,10H2,1-3H3,(H,20,23)(H,21,24)/t12-,15?/m0/s1.
What are the key properties of 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 362.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-[3-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 171034303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).