N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C22H28N4O3 — CID 42756347

IUPACN-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H28N4O3/c1-16-5-7-17(8-6-16)24-22(28)25-18-9-10-20(26-12-3-4-13-26)19(15-18)21(27)23-11-14-29-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyOFKHNMWIVLKKIX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds7

About N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 42756347) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID42756347
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H28N4O3/c1-16-5-7-17(8-6-16)24-22(28)25-18-9-10-20(26-12-3-4-13-26)19(15-18)21(27)23-11-14-29-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyOFKHNMWIVLKKIX-UHFFFAOYSA-N
XLogP3.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756351
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4672722
5-[(4-chlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4012992
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
CID 42660053
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42661960
N-cyclopropyl-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065596
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
5-[(4-ethylbenzoyl)amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5135806

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 42756347) is N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is COCCNC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCCC1.
What is the InChIKey of N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is OFKHNMWIVLKKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-5-7-17(8-6-16)24-22(28)25-18-9-10-20(26-12-3-4-13-26)19(15-18)21(27)23-11-14-29-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27)(H2,24,25,28).
What are the key properties of N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42756347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).