1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea

C22H32N2O7 — CID 88956296

IUPAC1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC(COCCC=O)(COCCC=O)COCCC=O)cc1
InChIInChI=1S/C22H32N2O7/c1-19-5-7-20(8-6-19)15-23-21(28)24-22(16-29-12-2-9-25,17-30-13-3-10-26)18-31-14-4-11-27/h5-11H,2-4,12-18H2,1H3,(H2,23,24,28)
InChIKeyBMINWGVISFLPAA-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.35
Rot. Bonds18

About 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea

1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 88956296) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
PubChem CID88956296
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC(COCCC=O)(COCCC=O)COCCC=O)cc1
InChIInChI=1S/C22H32N2O7/c1-19-5-7-20(8-6-19)15-23-21(28)24-22(16-29-12-2-9-25,17-30-13-3-10-26)18-31-14-4-11-27/h5-11H,2-4,12-18H2,1H3,(H2,23,24,28)
InChIKeyBMINWGVISFLPAA-UHFFFAOYSA-N
XLogP1.35
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(2-oxoethyl)urea
CID 117235569
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584
2-[(4-methylphenyl)methylcarbamoylamino]oxyacetic acid
CID 53397506
2-[2-[(4-methylphenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 61329062
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
2-(2-aminoethoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 79464439
3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene
CID 166470257
4-[(4-methylphenyl)methylamino]pent-3-en-2-one
CID 4854696
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea (CID 88956296) is 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)NC(COCCC=O)(COCCC=O)COCCC=O)cc1.
What is the InChIKey of 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is BMINWGVISFLPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-19-5-7-20(8-6-19)15-23-21(28)24-22(16-29-12-2-9-25,17-30-13-3-10-26)18-31-14-4-11-27/h5-11H,2-4,12-18H2,1H3,(H2,23,24,28).
What are the key properties of 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea?
1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 436.51 g/mol, XLogP of 1.35, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 88956296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).