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

C40H62N8O2 — CID 166920613

IUPAC2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
SMILES[H]/N=C1\N(CC(=O)NCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])CC(Cc2ccccc2)N1CCCCCC
InChIInChI=1S/C40H62N8O2/c1-3-5-7-17-25-47-35(27-33-19-11-9-12-20-33)29-45(39(47)41)31-37(49)43-23-15-16-24-44-38(50)32-46-30-36(28-34-21-13-10-14-22-34)48(40(46)42)26-18-8-6-4-2/h9-14,19-22,35-36,41-42H,3-8,15-18,23-32H2,1-2H3,(H,43,49)(H,44,50)/b41-39+,42-40+/t35-,36?/m0/s1
InChIKeyCKDNPDIGJRJMRG-LUFYLWIDSA-N
MW686.99 g/mol
LogP5.49
Rot. Bonds23

About 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

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 (PubChem CID 166920613) has the molecular formula C40H62N8O2 and a molecular weight of 686.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
PubChem CID166920613
Molecular FormulaC40H62N8O2
Molecular Weight686.99 g/mol
Exact Mass686.50
IUPAC Name2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
SMILES[H]/N=C1\N(CC(=O)NCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])CC(Cc2ccccc2)N1CCCCCC
InChIInChI=1S/C40H62N8O2/c1-3-5-7-17-25-47-35(27-33-19-11-9-12-20-33)29-45(39(47)41)31-37(49)43-23-15-16-24-44-38(50)32-46-30-36(28-34-21-13-10-14-22-34)48(40(46)42)26-18-8-6-4-2/h9-14,19-22,35-36,41-42H,3-8,15-18,23-32H2,1-2H3,(H,43,49)(H,44,50)/b41-39+,42-40+/t35-,36?/m0/s1
InChIKeyCKDNPDIGJRJMRG-LUFYLWIDSA-N
XLogP5.49
TPSA118.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 55.49
H-Bond Donors ≤ 54
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

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
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\N(CC(=O)NCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])CC(Cc2ccccc2)N1CCCCCC.
What is the InChIKey of 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?
The InChIKey is CKDNPDIGJRJMRG-LUFYLWIDSA-N. The full InChI is InChI=1S/C40H62N8O2/c1-3-5-7-17-25-47-35(27-33-19-11-9-12-20-33)29-45(39(47)41)31-37(49)43-23-15-16-24-44-38(50)32-46-30-36(28-34-21-13-10-14-22-34)48(40(46)42)26-18-8-6-4-2/h9-14,19-22,35-36,41-42H,3-8,15-18,23-32H2,1-2H3,(H,43,49)(H,44,50)/b41-39+,42-40+/t35-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 686.99 g/mol, XLogP of 5.49, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166920613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).