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

C29H50N6 — CID 123613214

IUPAC1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCCC2CN=C(N)N2CCCCCCC)CC(CCC)N1CCc1cccc(C)c1
InChIInChI=1S/C29H50N6/c1-4-6-7-8-10-19-34-26(22-32-28(34)30)16-9-11-18-33-23-27(13-5-2)35(29(33)31)20-17-25-15-12-14-24(3)21-25/h12,14-15,21,26-27,31H,4-11,13,16-20,22-23H2,1-3H3,(H2,30,32)/b31-29+
InChIKeyWHBYSEYHHAXOEF-OWWNRXNESA-N
MW482.76 g/mol
LogP5.40
Rot. Bonds16

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

1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (PubChem CID 123613214) has the molecular formula C29H50N6 and a molecular weight of 482.76 g/mol. Its IUPAC name is 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
PubChem CID123613214
Molecular FormulaC29H50N6
Molecular Weight482.76 g/mol
Exact Mass482.41
IUPAC Name1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCCC2CN=C(N)N2CCCCCCC)CC(CCC)N1CCc1cccc(C)c1
InChIInChI=1S/C29H50N6/c1-4-6-7-8-10-19-34-26(22-32-28(34)30)16-9-11-18-33-23-27(13-5-2)35(29(33)31)20-17-25-15-12-14-24(3)21-25/h12,14-15,21,26-27,31H,4-11,13,16-20,22-23H2,1-3H3,(H2,30,32)/b31-29+
InChIKeyWHBYSEYHHAXOEF-OWWNRXNESA-N
XLogP5.40
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 55.40
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'}

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Related Compounds

(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
(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
5-hexyl-1-(3-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79505143
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
(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
2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
CID 166920613
2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide
CID 137451971
(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
(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine
CID 176526870
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (CID 123613214) is 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCCC2CN=C(N)N2CCCCCCC)CC(CCC)N1CCc1cccc(C)c1.
What is the InChIKey of 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is WHBYSEYHHAXOEF-OWWNRXNESA-N. The full InChI is InChI=1S/C29H50N6/c1-4-6-7-8-10-19-34-26(22-32-28(34)30)16-9-11-18-33-23-27(13-5-2)35(29(33)31)20-17-25-15-12-14-24(3)21-25/h12,14-15,21,26-27,31H,4-11,13,16-20,22-23H2,1-3H3,(H2,30,32)/b31-29+.
What are the key properties of 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 482.76 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 123613214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).