2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine

C25H25N3O2 — CID 134404891

IUPAC2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C1=C(OC(C)/C=C(/C)OC)C1c1ccc2ccccc2c1N
InChIInChI=1S/C25H25N3O2/c1-15(29-3)14-16(2)30-25-22(24(25)28-21-11-7-6-10-20(21)26)19-13-12-17-8-4-5-9-18(17)23(19)27/h4-14,16,22,26H,27H2,1-3H3/b15-14-,26-20+,28-21+
InChIKeyJEMZUVJKKNQURM-SFKVIVGLSA-N
MW399.49 g/mol
LogP5.27
Rot. Bonds6

About 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine

2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine (PubChem CID 134404891) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine.

Molecular Properties

Compound Name2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine
PubChem CID134404891
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C1=C(OC(C)/C=C(/C)OC)C1c1ccc2ccccc2c1N
InChIInChI=1S/C25H25N3O2/c1-15(29-3)14-16(2)30-25-22(24(25)28-21-11-7-6-10-20(21)26)19-13-12-17-8-4-5-9-18(17)23(19)27/h4-14,16,22,26H,27H2,1-3H3/b15-14-,26-20+,28-21+
InChIKeyJEMZUVJKKNQURM-SFKVIVGLSA-N
XLogP5.27
TPSA80.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine?
The IUPAC name of 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine (CID 134404891) is 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine.
What is the SMILES notation for 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine?
The canonical SMILES for 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine is [H]/N=C1\C=CC=C\C1=N/C1=C(OC(C)/C=C(/C)OC)C1c1ccc2ccccc2c1N.
What is the InChIKey of 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine?
The InChIKey is JEMZUVJKKNQURM-SFKVIVGLSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-15(29-3)14-16(2)30-25-22(24(25)28-21-11-7-6-10-20(21)26)19-13-12-17-8-4-5-9-18(17)23(19)27/h4-14,16,22,26H,27H2,1-3H3/b15-14-,26-20+,28-21+.
What are the key properties of 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine?
2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine has a molecular weight of 399.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine is sourced from PubChem (CID 134404891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).