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

C38H64N8O4 — CID 157321079

IUPAC1-(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
SMILESC1CNCCN1.Cc1ccc(N(CC(O)CN2CCNCC2)CC(O)CN2CCNCC2)cc1.Cc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C21H37N5O2.C13H17NO2.C4H10N2/c1-18-2-4-19(5-3-18)26(16-20(27)14-24-10-6-22-7-11-24)17-21(28)15-25-12-8-23-9-13-25;1-10-2-4-11(5-3-10)14(6-12-8-15-12)7-13-9-16-13;1-2-6-4-3-5-1/h2-5,20-23,27-28H,6-17H2,1H3;2-5,12-13H,6-9H2,1H3;5-6H,1-4H2
InChIKeyBEEAQQVORYFTFU-UHFFFAOYSA-N
MW696.98 g/mol
LogP0.11
Rot. Bonds14

About 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

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 (PubChem CID 157321079) has the molecular formula C38H64N8O4 and a molecular weight of 696.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157321079
Molecular FormulaC38H64N8O4
Molecular Weight696.98 g/mol
Exact Mass696.51
IUPAC Name1-(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
SMILESC1CNCCN1.Cc1ccc(N(CC(O)CN2CCNCC2)CC(O)CN2CCNCC2)cc1.Cc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C21H37N5O2.C13H17NO2.C4H10N2/c1-18-2-4-19(5-3-18)26(16-20(27)14-24-10-6-22-7-11-24)17-21(28)15-25-12-8-23-9-13-25;1-10-2-4-11(5-3-10)14(6-12-8-15-12)7-13-9-16-13;1-2-6-4-3-5-1/h2-5,20-23,27-28H,6-17H2,1H3;2-5,12-13H,6-9H2,1H3;5-6H,1-4H2
InChIKeyBEEAQQVORYFTFU-UHFFFAOYSA-N
XLogP0.11
TPSA126.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
CID 171467877
N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid
CID 45283692
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
1-[cyclobutylmethyl(methyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448880
1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
1-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 4580010
1-(5-methylfuran-2-yl)-2-piperazin-1-ylethanol
CID 3494816
N-methyl-1-(4-methylphenyl)-2-piperazin-1-ylethanamine
CID 116954879
1-[methyl(thiophen-2-ylmethyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448493
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
1-(dipropylamino)-3-piperazin-1-ylpropan-2-ol
CID 54773428
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CNCCN1.Cc1ccc(N(CC(O)CN2CCNCC2)CC(O)CN2CCNCC2)cc1.Cc1ccc(N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of 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?
The InChIKey is BEEAQQVORYFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.C13H17NO2.C4H10N2/c1-18-2-4-19(5-3-18)26(16-20(27)14-24-10-6-22-7-11-24)17-21(28)15-25-12-8-23-9-13-25;1-10-2-4-11(5-3-10)14(6-12-8-15-12)7-13-9-16-13;1-2-6-4-3-5-1/h2-5,20-23,27-28H,6-17H2,1H3;2-5,12-13H,6-9H2,1H3;5-6H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 696.98 g/mol, XLogP of 0.11, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157321079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).