4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol

C19H27ClN4O3 — CID 90816004

IUPAC4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
SMILES[H]/N=C1C(=N/c2ccc(NCCN(CCO)CCO)cc2)/C=C(C)C(O)C/1Cl
InChIInChI=1S/C19H27ClN4O3/c1-13-12-16(18(21)17(20)19(13)27)23-15-4-2-14(3-5-15)22-6-7-24(8-10-25)9-11-26/h2-5,12,17,19,21-22,25-27H,6-11H2,1H3/b21-18-,23-16+
InChIKeyPLFHSQMKWUDJLT-KOLJFCIPSA-N
MW394.90 g/mol
LogP1.41
Rot. Bonds9

About 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol

4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol (PubChem CID 90816004) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
PubChem CID90816004
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
SMILES[H]/N=C1C(=N/c2ccc(NCCN(CCO)CCO)cc2)/C=C(C)C(O)C/1Cl
InChIInChI=1S/C19H27ClN4O3/c1-13-12-16(18(21)17(20)19(13)27)23-15-4-2-14(3-5-15)22-6-7-24(8-10-25)9-11-26/h2-5,12,17,19,21-22,25-27H,6-11H2,1H3/b21-18-,23-16+
InChIKeyPLFHSQMKWUDJLT-KOLJFCIPSA-N
XLogP1.41
TPSA112.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
CID 91328171
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 70820257
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
CID 70820291
2-(4-diazenylanilino)ethanol
CID 24884299
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
CID 90862940
2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
CID 123245711
2-[2-[(2-chloro-4-pyridinyl)amino]ethyl-ethylamino]ethanol
CID 133480149
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
CID 123980167

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol (CID 90816004) is 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol is [H]/N=C1C(=N/c2ccc(NCCN(CCO)CCO)cc2)/C=C(C)C(O)C/1Cl.
What is the InChIKey of 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol?
The InChIKey is PLFHSQMKWUDJLT-KOLJFCIPSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-13-12-16(18(21)17(20)19(13)27)23-15-4-2-14(3-5-15)22-6-7-24(8-10-25)9-11-26/h2-5,12,17,19,21-22,25-27H,6-11H2,1H3/b21-18-,23-16+.
What are the key properties of 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol?
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol has a molecular weight of 394.90 g/mol, XLogP of 1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 90816004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).