N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine

C34H49FN4 — CID 154970080

IUPACN'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine
SMILESC=C(CCc1ccc(F)cc1C(=C)N1CCCCC1/C(C=C(C)C)=N/C)NCCN(C)/C(C)=C/C(=C)C1CC1
InChIInChI=1S/C34H49FN4/c1-24(2)21-33(36-7)34-11-9-10-19-39(34)28(6)32-23-31(35)17-16-30(32)13-12-26(4)37-18-20-38(8)27(5)22-25(3)29-14-15-29/h16-17,21-23,29,34,37H,3-4,6,9-15,18-20H2,1-2,5,7-8H3/b27-22+,36-33+
InChIKeyFSKCCQOSHWGAHI-DNXABAQQSA-N
MW532.79 g/mol
LogP7.53
Rot. Bonds14

About N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine

N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine (PubChem CID 154970080) has the molecular formula C34H49FN4 and a molecular weight of 532.79 g/mol. Its IUPAC name is N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine
PubChem CID154970080
Molecular FormulaC34H49FN4
Molecular Weight532.79 g/mol
Exact Mass532.39
IUPAC NameN'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine
SMILESC=C(CCc1ccc(F)cc1C(=C)N1CCCCC1/C(C=C(C)C)=N/C)NCCN(C)/C(C)=C/C(=C)C1CC1
InChIInChI=1S/C34H49FN4/c1-24(2)21-33(36-7)34-11-9-10-19-39(34)28(6)32-23-31(35)17-16-30(32)13-12-26(4)37-18-20-38(8)27(5)22-25(3)29-14-15-29/h16-17,21-23,29,34,37H,3-4,6,9-15,18-20H2,1-2,5,7-8H3/b27-22+,36-33+
InChIKeyFSKCCQOSHWGAHI-DNXABAQQSA-N
XLogP7.53
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine 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'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine (CID 154970080) is N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine is C=C(CCc1ccc(F)cc1C(=C)N1CCCCC1/C(C=C(C)C)=N/C)NCCN(C)/C(C)=C/C(=C)C1CC1.
What is the InChIKey of N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine?
The InChIKey is FSKCCQOSHWGAHI-DNXABAQQSA-N. The full InChI is InChI=1S/C34H49FN4/c1-24(2)21-33(36-7)34-11-9-10-19-39(34)28(6)32-23-31(35)17-16-30(32)13-12-26(4)37-18-20-38(8)27(5)22-25(3)29-14-15-29/h16-17,21-23,29,34,37H,3-4,6,9-15,18-20H2,1-2,5,7-8H3/b27-22+,36-33+.
What are the key properties of N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine?
N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine has a molecular weight of 532.79 g/mol, XLogP of 7.53, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-4-cyclopropylpenta-2,4-dien-2-yl]-N-[4-[4-fluoro-2-[1-[2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]phenyl]but-1-en-2-yl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 154970080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).