N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride

C24H36Cl2N4O6 — CID 21438047

IUPACN-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
SMILESCl.Cl.O=CNc1cc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NC=O)c2)ccc1O
InChIInChI=1S/C24H34N4O6.2ClH/c29-15-27-19-11-17(5-7-21(19)31)23(33)13-25-9-3-1-2-4-10-26-14-24(34)18-6-8-22(32)20(12-18)28-16-30;;/h5-8,11-12,15-16,23-26,31-34H,1-4,9-10,13-14H2,(H,27,29)(H,28,30);2*1H
InChIKeyNGAIYQCCNOOOTC-UHFFFAOYSA-N
MW547.48 g/mol
LogP2.58
Rot. Bonds17

About N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride

N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride (PubChem CID 21438047) has the molecular formula C24H36Cl2N4O6 and a molecular weight of 547.48 g/mol. Its IUPAC name is N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride.

Molecular Properties

Compound NameN-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
PubChem CID21438047
Molecular FormulaC24H36Cl2N4O6
Molecular Weight547.48 g/mol
Exact Mass546.20
IUPAC NameN-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
SMILESCl.Cl.O=CNc1cc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NC=O)c2)ccc1O
InChIInChI=1S/C24H34N4O6.2ClH/c29-15-27-19-11-17(5-7-21(19)31)23(33)13-25-9-3-1-2-4-10-26-14-24(34)18-6-8-22(32)20(12-18)28-16-30;;/h5-8,11-12,15-16,23-26,31-34H,1-4,9-10,13-14H2,(H,27,29)(H,28,30);2*1H
InChIKeyNGAIYQCCNOOOTC-UHFFFAOYSA-N
XLogP2.58
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 52.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 140555435
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
CID 24860953
2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 87181574
4-[2-(6-aminohexylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 67587574
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
CID 19069896
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride?
The IUPAC name of N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride (CID 21438047) is N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride.
What is the SMILES notation for N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride?
The canonical SMILES for N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride is Cl.Cl.O=CNc1cc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NC=O)c2)ccc1O.
What is the InChIKey of N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride?
The InChIKey is NGAIYQCCNOOOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6.2ClH/c29-15-27-19-11-17(5-7-21(19)31)23(33)13-25-9-3-1-2-4-10-26-14-24(34)18-6-8-22(32)20(12-18)28-16-30;;/h5-8,11-12,15-16,23-26,31-34H,1-4,9-10,13-14H2,(H,27,29)(H,28,30);2*1H.
What are the key properties of N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride?
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride has a molecular weight of 547.48 g/mol, XLogP of 2.58, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride is sourced from PubChem (CID 21438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).