ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

C32H51N7O2 — CID 58345798

IUPACethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H51N7O2/c1-5-18-37(19-6-2)20-8-9-21-38(22-14-32(40)41-7-3)24-28-10-12-29(13-11-28)25-39(26-30-33-15-16-34-30)27-31-35-17-23-36(31)4/h10-13,15-17,23H,5-9,14,18-22,24-27H2,1-4H3,(H,33,34)
InChIKeyODCVKVWYZDDQBS-UHFFFAOYSA-N
MW565.81 g/mol
LogP5.00
Rot. Bonds21

About ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 58345798) has the molecular formula C32H51N7O2 and a molecular weight of 565.81 g/mol. Its IUPAC name is ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
PubChem CID58345798
Molecular FormulaC32H51N7O2
Molecular Weight565.81 g/mol
Exact Mass565.41
IUPAC Nameethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H51N7O2/c1-5-18-37(19-6-2)20-8-9-21-38(22-14-32(40)41-7-3)24-28-10-12-29(13-11-28)25-39(26-30-33-15-16-34-30)27-31-35-17-23-36(31)4/h10-13,15-17,23H,5-9,14,18-22,24-27H2,1-4H3,(H,33,34)
InChIKeyODCVKVWYZDDQBS-UHFFFAOYSA-N
XLogP5.00
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The IUPAC name of ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 58345798) is ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OCC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The InChIKey is ODCVKVWYZDDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O2/c1-5-18-37(19-6-2)20-8-9-21-38(22-14-32(40)41-7-3)24-28-10-12-29(13-11-28)25-39(26-30-33-15-16-34-30)27-31-35-17-23-36(31)4/h10-13,15-17,23H,5-9,14,18-22,24-27H2,1-4H3,(H,33,34).
What are the key properties of ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate has a molecular weight of 565.81 g/mol, XLogP of 5.00, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is sourced from PubChem (CID 58345798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).