2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane

C34H50I2N4O2 — CID 2849414

IUPAC2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane
SMILESCI.CI.O=C(NCCCN1CCCC1)C1C(c2ccccc2)C(C(=O)NCCCN2CCCC2)C1c1ccccc1
InChIInChI=1S/C32H44N4O2.2CH3I/c37-31(33-17-11-23-35-19-7-8-20-35)29-27(25-13-3-1-4-14-25)30(28(29)26-15-5-2-6-16-26)32(38)34-18-12-24-36-21-9-10-22-36;2*1-2/h1-6,13-16,27-30H,7-12,17-24H2,(H,33,37)(H,34,38);2*1H3
InChIKeyNWCXJBMRIZNPIE-UHFFFAOYSA-N
MW800.61 g/mol
LogP6.11
Rot. Bonds12

About 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane

2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane (PubChem CID 2849414) has the molecular formula C34H50I2N4O2 and a molecular weight of 800.61 g/mol. Its IUPAC name is 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane.

Molecular Properties

Compound Name2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane
PubChem CID2849414
Molecular FormulaC34H50I2N4O2
Molecular Weight800.61 g/mol
Exact Mass800.20
IUPAC Name2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane
SMILESCI.CI.O=C(NCCCN1CCCC1)C1C(c2ccccc2)C(C(=O)NCCCN2CCCC2)C1c1ccccc1
InChIInChI=1S/C32H44N4O2.2CH3I/c37-31(33-17-11-23-35-19-7-8-20-35)29-27(25-13-3-1-4-14-25)30(28(29)26-15-5-2-6-16-26)32(38)34-18-12-24-36-21-9-10-22-36;2*1-2/h1-6,13-16,27-30H,7-12,17-24H2,(H,33,37)(H,34,38);2*1H3
InChIKeyNWCXJBMRIZNPIE-UHFFFAOYSA-N
XLogP6.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
2-amino-2-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide;dihydrochloride
CID 120594845
1-methyl-6-oxo-2-phenyl-N-(3-piperazin-1-ylpropyl)piperidine-3-carboxamide
CID 119392654
(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
CID 92995666
(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034
N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016925
2-amino-N-(5-piperidin-1-ylpentyl)benzamide
CID 119947207
2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
N-(3-piperidin-1-ylpropyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771839

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane?
The IUPAC name of 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane (CID 2849414) is 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane.
What is the SMILES notation for 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane?
The canonical SMILES for 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane is CI.CI.O=C(NCCCN1CCCC1)C1C(c2ccccc2)C(C(=O)NCCCN2CCCC2)C1c1ccccc1.
What is the InChIKey of 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane?
The InChIKey is NWCXJBMRIZNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O2.2CH3I/c37-31(33-17-11-23-35-19-7-8-20-35)29-27(25-13-3-1-4-14-25)30(28(29)26-15-5-2-6-16-26)32(38)34-18-12-24-36-21-9-10-22-36;2*1-2/h1-6,13-16,27-30H,7-12,17-24H2,(H,33,37)(H,34,38);2*1H3.
What are the key properties of 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane?
2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane has a molecular weight of 800.61 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane is sourced from PubChem (CID 2849414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).