4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide

C21H28N4O3 — CID 86596090

IUPAC4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
SMILESCN(C)c1ccc(CNC(=O)NCCCC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C21H28N4O3/c1-25(2)19-12-10-17(11-13-19)15-23-21(27)22-14-6-9-20(26)24-28-16-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,26)(H2,22,23,27)
InChIKeyYVCGBOVDMPZMQU-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.58
Rot. Bonds10

About 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide

4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide (PubChem CID 86596090) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
PubChem CID86596090
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
SMILESCN(C)c1ccc(CNC(=O)NCCCC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C21H28N4O3/c1-25(2)19-12-10-17(11-13-19)15-23-21(27)22-14-6-9-20(26)24-28-16-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,26)(H2,22,23,27)
InChIKeyYVCGBOVDMPZMQU-UHFFFAOYSA-N
XLogP2.58
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide
CID 57439169
7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
CID 142989747
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-phenylmethoxyhexanamide
CID 60717350
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
CID 142365740
4-(dimethylamino)-N-[4-[2-oxo-2-(phenylmethoxyamino)ethyl]phenyl]benzamide
CID 10716154
5-(benzylcarbamoylamino)pentanamide
CID 106235188

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide (CID 86596090) is 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide is CN(C)c1ccc(CNC(=O)NCCCC(=O)NOCc2ccccc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide?
The InChIKey is YVCGBOVDMPZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-25(2)19-12-10-17(11-13-19)15-23-21(27)22-14-6-9-20(26)24-28-16-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,26)(H2,22,23,27).
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide?
4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide has a molecular weight of 384.48 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide is sourced from PubChem (CID 86596090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).