N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine

C30H46N2O3 — CID 165127227

IUPACN-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine
SMILESC=C(/C=N/C=C(\C)OC(C)COCCCC)C(=C(C)CC)c1cc(C)ccc1NC1CCCCO1
InChIInChI=1S/C30H46N2O3/c1-8-10-16-33-21-26(7)35-25(6)20-31-19-24(5)30(23(4)9-2)27-18-22(3)14-15-28(27)32-29-13-11-12-17-34-29/h14-15,18-20,26,29,32H,5,8-13,16-17,21H2,1-4,6-7H3/b25-20+,30-23?,31-19+
InChIKeyNDVSKTZOFWXPCG-XCQDDJICSA-N
MW482.71 g/mol
LogP7.83
Rot. Bonds14

About N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine

N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine (PubChem CID 165127227) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine
PubChem CID165127227
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC NameN-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine
SMILESC=C(/C=N/C=C(\C)OC(C)COCCCC)C(=C(C)CC)c1cc(C)ccc1NC1CCCCO1
InChIInChI=1S/C30H46N2O3/c1-8-10-16-33-21-26(7)35-25(6)20-31-19-24(5)30(23(4)9-2)27-18-22(3)14-15-28(27)32-29-13-11-12-17-34-29/h14-15,18-20,26,29,32H,5,8-13,16-17,21H2,1-4,6-7H3/b25-20+,30-23?,31-19+
InChIKeyNDVSKTZOFWXPCG-XCQDDJICSA-N
XLogP7.83
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine?
The IUPAC name of N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine (CID 165127227) is N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine.
What is the SMILES notation for N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine?
The canonical SMILES for N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine is C=C(/C=N/C=C(\C)OC(C)COCCCC)C(=C(C)CC)c1cc(C)ccc1NC1CCCCO1.
What is the InChIKey of N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine?
The InChIKey is NDVSKTZOFWXPCG-XCQDDJICSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-8-10-16-33-21-26(7)35-25(6)20-31-19-24(5)30(23(4)9-2)27-18-22(3)14-15-28(27)32-29-13-11-12-17-34-29/h14-15,18-20,26,29,32H,5,8-13,16-17,21H2,1-4,6-7H3/b25-20+,30-23?,31-19+.
What are the key properties of N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine?
N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine has a molecular weight of 482.71 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine is sourced from PubChem (CID 165127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).