N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide

C22H27N5O2 — CID 88981129

IUPACN'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
SMILESC/C(N)=N\CCNc1cccc2c1C(=O)c1cccc(NCCN(C)C)c1C2=O
InChIInChI=1S/C22H27N5O2/c1-14(23)24-10-11-25-17-8-4-6-15-19(17)21(28)16-7-5-9-18(20(16)22(15)29)26-12-13-27(2)3/h4-9,25-26H,10-13H2,1-3H3,(H2,23,24)
InChIKeyGOJBGJABQKAZKT-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.22
Rot. Bonds8

About N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide

N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide (PubChem CID 88981129) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
PubChem CID88981129
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
SMILESC/C(N)=N\CCNc1cccc2c1C(=O)c1cccc(NCCN(C)C)c1C2=O
InChIInChI=1S/C22H27N5O2/c1-14(23)24-10-11-25-17-8-4-6-15-19(17)21(28)16-7-5-9-18(20(16)22(15)29)26-12-13-27(2)3/h4-9,25-26H,10-13H2,1-3H3,(H2,23,24)
InChIKeyGOJBGJABQKAZKT-UHFFFAOYSA-N
XLogP2.22
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide?
The IUPAC name of N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide (CID 88981129) is N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide.
What is the SMILES notation for N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide?
The canonical SMILES for N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide is C/C(N)=N\CCNc1cccc2c1C(=O)c1cccc(NCCN(C)C)c1C2=O.
What is the InChIKey of N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide?
The InChIKey is GOJBGJABQKAZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14(23)24-10-11-25-17-8-4-6-15-19(17)21(28)16-7-5-9-18(20(16)22(15)29)26-12-13-27(2)3/h4-9,25-26H,10-13H2,1-3H3,(H2,23,24).
What are the key properties of N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide?
N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide has a molecular weight of 393.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide is sourced from PubChem (CID 88981129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).