4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide

C20H25N3O4 — CID 102124965

IUPAC4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide
SMILESO=C(NCCCO)NCc1ccc(CNC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H25N3O4/c24-11-1-10-21-20(27)23-13-16-4-2-15(3-5-16)12-22-19(26)18-8-6-17(14-25)7-9-18/h2-9,24-25H,1,10-14H2,(H,22,26)(H2,21,23,27)
InChIKeyBUVAVVSZPAWIGM-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.29
Rot. Bonds9

About 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide

4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide (PubChem CID 102124965) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide
PubChem CID102124965
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide
SMILESO=C(NCCCO)NCc1ccc(CNC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H25N3O4/c24-11-1-10-21-20(27)23-13-16-4-2-15(3-5-16)12-22-19(26)18-8-6-17(14-25)7-9-18/h2-9,24-25H,1,10-14H2,(H,22,26)(H2,21,23,27)
InChIKeyBUVAVVSZPAWIGM-UHFFFAOYSA-N
XLogP1.29
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230293
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107229542
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891247
N-(3-hydroxypropyl)-4-(2-methylpropyl)benzamide
CID 98014815
4-[(dimethylamino)methyl]-N-(3-hydroxypropyl)benzamide
CID 43500357
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110894145

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide (CID 102124965) is 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide is O=C(NCCCO)NCc1ccc(CNC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide?
The InChIKey is BUVAVVSZPAWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-11-1-10-21-20(27)23-13-16-4-2-15(3-5-16)12-22-19(26)18-8-6-17(14-25)7-9-18/h2-9,24-25H,1,10-14H2,(H,22,26)(H2,21,23,27).
What are the key properties of 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide?
4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 102124965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).