N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide

C12H22N4O — CID 70610541

IUPACN-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCCN(CC)C1=CC(NC(C)=O)C(N)(N)C=C1
InChIInChI=1S/C12H22N4O/c1-4-16(5-2)10-6-7-12(13,14)11(8-10)15-9(3)17/h6-8,11H,4-5,13-14H2,1-3H3,(H,15,17)
InChIKeyPZSRTYTWPCBOFS-UHFFFAOYSA-N
MW238.33 g/mol
LogP-0.10
Rot. Bonds4

About N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide

N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 70610541) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide
PubChem CID70610541
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCCN(CC)C1=CC(NC(C)=O)C(N)(N)C=C1
InChIInChI=1S/C12H22N4O/c1-4-16(5-2)10-6-7-12(13,14)11(8-10)15-9(3)17/h6-8,11H,4-5,13-14H2,1-3H3,(H,15,17)
InChIKeyPZSRTYTWPCBOFS-UHFFFAOYSA-N
XLogP-0.10
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide (CID 70610541) is N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide is CCN(CC)C1=CC(NC(C)=O)C(N)(N)C=C1.
What is the InChIKey of N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is PZSRTYTWPCBOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-16(5-2)10-6-7-12(13,14)11(8-10)15-9(3)17/h6-8,11H,4-5,13-14H2,1-3H3,(H,15,17).
What are the key properties of N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide?
N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 238.33 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-diamino-3-(diethylamino)cyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 70610541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).