(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol

C20H29N3O2 — CID 88675964

IUPAC(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol
SMILESC=CC/N=C(\C)c1cc(NCC=C)ccc1OC[C@H](O)CNCC=C
InChIInChI=1S/C20H29N3O2/c1-5-10-21-14-18(24)15-25-20-9-8-17(23-12-7-3)13-19(20)16(4)22-11-6-2/h5-9,13,18,21,23-24H,1-3,10-12,14-15H2,4H3/b22-16+/t18-/m1/s1
InChIKeyUDKGZIOLHMIXKN-IPEVAPCJSA-N
MW343.47 g/mol
LogP2.79
Rot. Bonds13

About (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol

(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol (PubChem CID 88675964) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol
PubChem CID88675964
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol
SMILESC=CC/N=C(\C)c1cc(NCC=C)ccc1OC[C@H](O)CNCC=C
InChIInChI=1S/C20H29N3O2/c1-5-10-21-14-18(24)15-25-20-9-8-17(23-12-7-3)13-19(20)16(4)22-11-6-2/h5-9,13,18,21,23-24H,1-3,10-12,14-15H2,4H3/b22-16+/t18-/m1/s1
InChIKeyUDKGZIOLHMIXKN-IPEVAPCJSA-N
XLogP2.79
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol?
The IUPAC name of (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol (CID 88675964) is (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol is C=CC/N=C(\C)c1cc(NCC=C)ccc1OC[C@H](O)CNCC=C.
What is the InChIKey of (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol?
The InChIKey is UDKGZIOLHMIXKN-IPEVAPCJSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-10-21-14-18(24)15-25-20-9-8-17(23-12-7-3)13-19(20)16(4)22-11-6-2/h5-9,13,18,21,23-24H,1-3,10-12,14-15H2,4H3/b22-16+/t18-/m1/s1.
What are the key properties of (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol?
(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol is sourced from PubChem (CID 88675964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).