(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol

C21H35N3O2 — CID 167191005

IUPAC(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
SMILESC#Cc1ccc(CN(CC)CCN(CCNC[C@H](C)O)C[C@H](C)O)cc1
InChIInChI=1S/C21H35N3O2/c1-5-20-7-9-21(10-8-20)17-23(6-2)13-14-24(16-19(4)26)12-11-22-15-18(3)25/h1,7-10,18-19,22,25-26H,6,11-17H2,2-4H3/t18-,19-/m0/s1
InChIKeyRIMWFMZXYSSTRF-OALUTQOASA-N
MW361.53 g/mol
LogP1.14
Rot. Bonds13

About (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol

(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol (PubChem CID 167191005) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
PubChem CID167191005
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
SMILESC#Cc1ccc(CN(CC)CCN(CCNC[C@H](C)O)C[C@H](C)O)cc1
InChIInChI=1S/C21H35N3O2/c1-5-20-7-9-21(10-8-20)17-23(6-2)13-14-24(16-19(4)26)12-11-22-15-18(3)25/h1,7-10,18-19,22,25-26H,6,11-17H2,2-4H3/t18-,19-/m0/s1
InChIKeyRIMWFMZXYSSTRF-OALUTQOASA-N
XLogP1.14
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol with MolForge

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Related Compounds

[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
CID 146612909
2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
CID 146612541
4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
CID 163727290
2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
CID 163939250
1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-methylamino]ethylamino]propan-2-ol
CID 118243560
1-[4-[[bis(2-hydroxypropyl)amino]methyl]-2-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol
CID 101292459
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62554222
1-(2-aminoethylamino)propan-2-ol;1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19893086
N-ethyl-2-[4-[[ethyl(propyl)amino]methyl]phenyl]propan-1-amine
CID 105346832
1-[[4-(aminomethyl)phenyl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 71237034
6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[bis(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[bis(2-hydroxypropyl)amino]ethyl]amino]hexan-2-ol
CID 146752461

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol (CID 167191005) is (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol is C#Cc1ccc(CN(CC)CCN(CCNC[C@H](C)O)C[C@H](C)O)cc1.
What is the InChIKey of (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The InChIKey is RIMWFMZXYSSTRF-OALUTQOASA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-20-7-9-21(10-8-20)17-23(6-2)13-14-24(16-19(4)26)12-11-22-15-18(3)25/h1,7-10,18-19,22,25-26H,6,11-17H2,2-4H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol has a molecular weight of 361.53 g/mol, XLogP of 1.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 167191005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).