N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine

C25H37N3 — CID 138665809

IUPACN-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=C)N1CC(CC2=CCC(C)C=C2)C1)=C(C)C
InChIInChI=1S/C25H37N3/c1-17(2)23(19(4)24(26-7)27-25(6)12-13-25)20(5)28-15-22(16-28)14-21-10-8-18(3)9-11-21/h8,10-11,18,22,27H,5,7,9,12-16H2,1-4,6H3/b24-19-
InChIKeyMNCURZPTMYANNK-CLCOLTQESA-N
MW379.59 g/mol
LogP5.76
Rot. Bonds8

About N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine

N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine (PubChem CID 138665809) has the molecular formula C25H37N3 and a molecular weight of 379.59 g/mol. Its IUPAC name is N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine
PubChem CID138665809
Molecular FormulaC25H37N3
Molecular Weight379.59 g/mol
Exact Mass379.30
IUPAC NameN-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=C)N1CC(CC2=CCC(C)C=C2)C1)=C(C)C
InChIInChI=1S/C25H37N3/c1-17(2)23(19(4)24(26-7)27-25(6)12-13-25)20(5)28-15-22(16-28)14-21-10-8-18(3)9-11-21/h8,10-11,18,22,27H,5,7,9,12-16H2,1-4,6H3/b24-19-
InChIKeyMNCURZPTMYANNK-CLCOLTQESA-N
XLogP5.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine?
The IUPAC name of N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine (CID 138665809) is N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine.
What is the SMILES notation for N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine?
The canonical SMILES for N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine is C=N/C(NC1(C)CC1)=C(\C)C(C(=C)N1CC(CC2=CCC(C)C=C2)C1)=C(C)C.
What is the InChIKey of N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine?
The InChIKey is MNCURZPTMYANNK-CLCOLTQESA-N. The full InChI is InChI=1S/C25H37N3/c1-17(2)23(19(4)24(26-7)27-25(6)12-13-25)20(5)28-15-22(16-28)14-21-10-8-18(3)9-11-21/h8,10-11,18,22,27H,5,7,9,12-16H2,1-4,6H3/b24-19-.
What are the key properties of N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine?
N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine has a molecular weight of 379.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine is sourced from PubChem (CID 138665809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).