3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H28N4O4 — CID 90992660

IUPAC3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCn1c(O)c(NC2=CCCCC2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O
InChIInChI=1S/C21H28N4O4/c1-4-25-20(28)16(22-13-9-6-5-7-10-13)17(21(25)29)23-15-12-8-11-14(18(15)26)19(27)24(2)3/h8-9,11-12,22-23,26,28-29H,4-7,10H2,1-3H3
InChIKeyDUFVESQZMDSSPK-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.94
Rot. Bonds6

About 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 90992660) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID90992660
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCn1c(O)c(NC2=CCCCC2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O
InChIInChI=1S/C21H28N4O4/c1-4-25-20(28)16(22-13-9-6-5-7-10-13)17(21(25)29)23-15-12-8-11-14(18(15)26)19(27)24(2)3/h8-9,11-12,22-23,26,28-29H,4-7,10H2,1-3H3
InChIKeyDUFVESQZMDSSPK-UHFFFAOYSA-N
XLogP3.94
TPSA109.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91430544
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90699761
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91340628
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 90992660) is 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCn1c(O)c(NC2=CCCCC2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O.
What is the InChIKey of 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DUFVESQZMDSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-25-20(28)16(22-13-9-6-5-7-10-13)17(21(25)29)23-15-12-8-11-14(18(15)26)19(27)24(2)3/h8-9,11-12,22-23,26,28-29H,4-7,10H2,1-3H3.
What are the key properties of 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 90992660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).