(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol

C23H43N5O — CID 144575937

IUPAC(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol
SMILESCCO.Cc1ccc(N)c(/C=C(\CN2CCC(N[C@H](C)C(C)C)CC2)C(N)N)c1
InChIInChI=1S/C21H37N5.C2H6O/c1-14(2)16(4)25-19-7-9-26(10-8-19)13-18(21(23)24)12-17-11-15(3)5-6-20(17)22;1-2-3/h5-6,11-12,14,16,19,21,25H,7-10,13,22-24H2,1-4H3;3H,2H2,1H3/b18-12+;/t16-;/m1./s1
InChIKeyNNTATLKZHSKVOH-AITOJSCLSA-N
MW405.63 g/mol
LogP2.30
Rot. Bonds7

About (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol

(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol (PubChem CID 144575937) has the molecular formula C23H43N5O and a molecular weight of 405.63 g/mol. Its IUPAC name is (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol.

Molecular Properties

Compound Name(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol
PubChem CID144575937
Molecular FormulaC23H43N5O
Molecular Weight405.63 g/mol
Exact Mass405.35
IUPAC Name(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol
SMILESCCO.Cc1ccc(N)c(/C=C(\CN2CCC(N[C@H](C)C(C)C)CC2)C(N)N)c1
InChIInChI=1S/C21H37N5.C2H6O/c1-14(2)16(4)25-19-7-9-26(10-8-19)13-18(21(23)24)12-17-11-15(3)5-6-20(17)22;1-2-3/h5-6,11-12,14,16,19,21,25H,7-10,13,22-24H2,1-4H3;3H,2H2,1H3/b18-12+;/t16-;/m1./s1
InChIKeyNNTATLKZHSKVOH-AITOJSCLSA-N
XLogP2.30
TPSA113.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol?
The IUPAC name of (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol (CID 144575937) is (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol.
What is the SMILES notation for (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol?
The canonical SMILES for (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol is CCO.Cc1ccc(N)c(/C=C(\CN2CCC(N[C@H](C)C(C)C)CC2)C(N)N)c1.
What is the InChIKey of (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol?
The InChIKey is NNTATLKZHSKVOH-AITOJSCLSA-N. The full InChI is InChI=1S/C21H37N5.C2H6O/c1-14(2)16(4)25-19-7-9-26(10-8-19)13-18(21(23)24)12-17-11-15(3)5-6-20(17)22;1-2-3/h5-6,11-12,14,16,19,21,25H,7-10,13,22-24H2,1-4H3;3H,2H2,1H3/b18-12+;/t16-;/m1./s1.
What are the key properties of (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol?
(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol has a molecular weight of 405.63 g/mol, XLogP of 2.30, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol is sourced from PubChem (CID 144575937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).