2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide

C18H21N5O3 — CID 142038089

IUPAC2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
SMILES[H]/N=C/N(CC(=O)Nc1ccc(CC23CC(=C)CC2COC3=O)cc1)/N=N/[H]
InChIInChI=1S/C18H21N5O3/c1-12-6-14-10-26-17(25)18(14,7-12)8-13-2-4-15(5-3-13)21-16(24)9-23(11-19)22-20/h2-5,11,14,19-20H,1,6-10H2,(H,21,24)/b19-11+,22-20+
InChIKeyAWAWNSUGNOMVBV-CVJNMRINSA-N
MW355.40 g/mol
LogP2.53
Rot. Bonds7

About 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide

2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (PubChem CID 142038089) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
PubChem CID142038089
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
SMILES[H]/N=C/N(CC(=O)Nc1ccc(CC23CC(=C)CC2COC3=O)cc1)/N=N/[H]
InChIInChI=1S/C18H21N5O3/c1-12-6-14-10-26-17(25)18(14,7-12)8-13-2-4-15(5-3-13)21-16(24)9-23(11-19)22-20/h2-5,11,14,19-20H,1,6-10H2,(H,21,24)/b19-11+,22-20+
InChIKeyAWAWNSUGNOMVBV-CVJNMRINSA-N
XLogP2.53
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (CID 142038089) is 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is [H]/N=C/N(CC(=O)Nc1ccc(CC23CC(=C)CC2COC3=O)cc1)/N=N/[H].
What is the InChIKey of 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The InChIKey is AWAWNSUGNOMVBV-CVJNMRINSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-6-14-10-26-17(25)18(14,7-12)8-13-2-4-15(5-3-13)21-16(24)9-23(11-19)22-20/h2-5,11,14,19-20H,1,6-10H2,(H,21,24)/b19-11+,22-20+.
What are the key properties of 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diazenyl(methanimidoyl)amino]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 142038089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).