1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol

C25H32N2O4 — CID 126552700

IUPAC1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
SMILESCC(O)CN(CC1CO1)c1ccc(Cc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C25H32N2O4/c1-18(28)11-26(12-23-15-29-23)21-6-2-19(3-7-21)10-20-4-8-22(9-5-20)27(13-24-16-30-24)14-25-17-31-25/h2-9,18,23-25,28H,10-17H2,1H3
InChIKeyVCAFZTRFVMZYOO-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.47
Rot. Bonds12

About 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol

1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol (PubChem CID 126552700) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
PubChem CID126552700
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
SMILESCC(O)CN(CC1CO1)c1ccc(Cc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C25H32N2O4/c1-18(28)11-26(12-23-15-29-23)21-6-2-19(3-7-21)10-20-4-8-22(9-5-20)27(13-24-16-30-24)14-25-17-31-25/h2-9,18,23-25,28H,10-17H2,1H3
InChIKeyVCAFZTRFVMZYOO-UHFFFAOYSA-N
XLogP2.47
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
4-[[4-[bis[[(2S)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N-[[(2R)-oxiran-2-yl]methyl]-N-[[(2S)-oxiran-2-yl]methyl]aniline
CID 91826921
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 139782837
1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea
CID 160947360
N,N-bis(oxiran-2-ylmethyl)aniline
CID 16412
1-(N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylanilino)-3-piperazin-1-ylpropan-2-ol;4-methyl-N,N-bis(oxiran-2-ylmethyl)aniline;piperazine
CID 157321079
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)benzene-1,3-diamine
CID 22572414
4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
CID 171467877
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87125302
(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol
CID 98340421
1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
CID 118345099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The IUPAC name of 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol (CID 126552700) is 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The canonical SMILES for 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol is CC(O)CN(CC1CO1)c1ccc(Cc2ccc(N(CC3CO3)CC3CO3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The InChIKey is VCAFZTRFVMZYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(28)11-26(12-23-15-29-23)21-6-2-19(3-7-21)10-20-4-8-22(9-5-20)27(13-24-16-30-24)14-25-17-31-25/h2-9,18,23-25,28H,10-17H2,1H3.
What are the key properties of 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol has a molecular weight of 424.54 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol is sourced from PubChem (CID 126552700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).