(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine

C30H52N6 — CID 126669561

IUPAC(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCCCC)CC(C(C)CC)N1CCc1cccc(C)c1
InChIInChI=1S/C30H52N6/c1-5-7-8-9-11-19-35-27(22-33-29(35)31)16-10-12-18-34-23-28(25(4)6-2)36(30(34)32)20-17-26-15-13-14-24(3)21-26/h13-15,21,25,27-28,32H,5-12,16-20,22-23H2,1-4H3,(H2,31,33)/b32-30+/t25?,27-,28?/m0/s1
InChIKeyRSAVVHDGGIMMPX-BJLXILSRSA-N
MW496.79 g/mol
LogP5.64
Rot. Bonds16

About (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine

(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine (PubChem CID 126669561) has the molecular formula C30H52N6 and a molecular weight of 496.79 g/mol. Its IUPAC name is (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
PubChem CID126669561
Molecular FormulaC30H52N6
Molecular Weight496.79 g/mol
Exact Mass496.43
IUPAC Name(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCCCC)CC(C(C)CC)N1CCc1cccc(C)c1
InChIInChI=1S/C30H52N6/c1-5-7-8-9-11-19-35-27(22-33-29(35)31)16-10-12-18-34-23-28(25(4)6-2)36(30(34)32)20-17-26-15-13-14-24(3)21-26/h13-15,21,25,27-28,32H,5-12,16-20,22-23H2,1-4H3,(H2,31,33)/b32-30+/t25?,27-,28?/m0/s1
InChIKeyRSAVVHDGGIMMPX-BJLXILSRSA-N
XLogP5.64
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine with MolForge

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Related Compounds

1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 123613214
(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 102360111
3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium
CID 102022036
5-hexyl-1-(3-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79505143
(5S)-5-benzyl-1-butyl-4,5-dihydroimidazol-2-amine
CID 23640807
2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
CID 142522276
5-pentyl-1-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 79498006
(4R)-1-[4-[(4S)-3-heptyl-2-iminoimidazolidin-4-yl]butyl]-4-propyl-4,5-dihydroimidazol-2-amine
CID 176518643
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-(3-methylphenyl)nonan-3-ol
CID 105085389
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
5-pentan-2-yl-1-propyl-4,5-dihydroimidazol-2-amine
CID 79509853

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine (CID 126669561) is (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCCCC)CC(C(C)CC)N1CCc1cccc(C)c1.
What is the InChIKey of (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine?
The InChIKey is RSAVVHDGGIMMPX-BJLXILSRSA-N. The full InChI is InChI=1S/C30H52N6/c1-5-7-8-9-11-19-35-27(22-33-29(35)31)16-10-12-18-34-23-28(25(4)6-2)36(30(34)32)20-17-26-15-13-14-24(3)21-26/h13-15,21,25,27-28,32H,5-12,16-20,22-23H2,1-4H3,(H2,31,33)/b32-30+/t25?,27-,28?/m0/s1.
What are the key properties of (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine has a molecular weight of 496.79 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 126669561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).