3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol

C22H25N5O3 — CID 135138889

IUPAC3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
SMILES[H]/N=C1\C=C(N)/C(=N/c2ccc(N(CCO)CCO)cc2)C=C1Nc1cccc(O)c1
InChIInChI=1S/C22H25N5O3/c23-19-13-20(24)22(26-16-2-1-3-18(30)12-16)14-21(19)25-15-4-6-17(7-5-15)27(8-10-28)9-11-29/h1-7,12-14,24,26,28-30H,8-11,23H2/b24-20+,25-21+
InChIKeyINUPKLSTLBQILK-CTWPWMDCSA-N
MW407.47 g/mol
LogP2.13
Rot. Bonds8

About 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol

3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol (PubChem CID 135138889) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
PubChem CID135138889
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
SMILES[H]/N=C1\C=C(N)/C(=N/c2ccc(N(CCO)CCO)cc2)C=C1Nc1cccc(O)c1
InChIInChI=1S/C22H25N5O3/c23-19-13-20(24)22(26-16-2-1-3-18(30)12-16)14-21(19)25-15-4-6-17(7-5-15)27(8-10-28)9-11-29/h1-7,12-14,24,26,28-30H,8-11,23H2/b24-20+,25-21+
InChIKeyINUPKLSTLBQILK-CTWPWMDCSA-N
XLogP2.13
TPSA138.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
5-(4-amino-6-imino-3-phenyliminocyclohexa-1,4-dien-1-yl)-1-N-phenylbenzene-1,2,4-triamine
CID 132562966
1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
CID 138503436
N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 54163686
5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol
CID 69135951
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 58150882
2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol
CID 136785700
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide
CID 169365065

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The IUPAC name of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol (CID 135138889) is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol is [H]/N=C1\C=C(N)/C(=N/c2ccc(N(CCO)CCO)cc2)C=C1Nc1cccc(O)c1.
What is the InChIKey of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The InChIKey is INUPKLSTLBQILK-CTWPWMDCSA-N. The full InChI is InChI=1S/C22H25N5O3/c23-19-13-20(24)22(26-16-2-1-3-18(30)12-16)14-21(19)25-15-4-6-17(7-5-15)27(8-10-28)9-11-29/h1-7,12-14,24,26,28-30H,8-11,23H2/b24-20+,25-21+.
What are the key properties of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol has a molecular weight of 407.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol is sourced from PubChem (CID 135138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).