5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C25H32N4O5 — CID 3689843

IUPAC5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCC3CCCO3)c2)cc(OC)c1
InChIInChI=1S/C25H32N4O5/c1-32-20-12-18(13-21(15-20)33-2)28-25(31)27-17-7-8-23(29-9-3-4-10-29)22(14-17)24(30)26-16-19-6-5-11-34-19/h7-8,12-15,19H,3-6,9-11,16H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyIOAQYHIBQTUCRJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.86
Rot. Bonds8

About 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3689843) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3689843
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCC3CCCO3)c2)cc(OC)c1
InChIInChI=1S/C25H32N4O5/c1-32-20-12-18(13-21(15-20)33-2)28-25(31)27-17-7-8-23(29-9-3-4-10-29)22(14-17)24(30)26-16-19-6-5-11-34-19/h7-8,12-15,19H,3-6,9-11,16H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyIOAQYHIBQTUCRJ-UHFFFAOYSA-N
XLogP3.86
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3929795
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4643253
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1063749

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 3689843) is 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is COc1cc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCC3CCCO3)c2)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is IOAQYHIBQTUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-32-20-12-18(13-21(15-20)33-2)28-25(31)27-17-7-8-23(29-9-3-4-10-29)22(14-17)24(30)26-16-19-6-5-11-34-19/h7-8,12-15,19H,3-6,9-11,16H2,1-2H3,(H,26,30)(H2,27,28,31).
What are the key properties of 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 468.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).