N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C24H39N3O4 — CID 59272068

IUPACN-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NC2CCC2)C(C)C)ccc1OC
InChIInChI=1S/C24H39N3O4/c1-17(2)27(16-19-14-25-15-21(19)26-20-7-5-8-20)24(28)18-9-10-22(30-4)23(13-18)31-12-6-11-29-3/h9-10,13,17,19-21,25-26H,5-8,11-12,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyZAFIBOYSLAJJSG-CTNGQTDRSA-N
MW433.59 g/mol
LogP2.69
Rot. Bonds12

About N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59272068) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID59272068
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC NameN-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NC2CCC2)C(C)C)ccc1OC
InChIInChI=1S/C24H39N3O4/c1-17(2)27(16-19-14-25-15-21(19)26-20-7-5-8-20)24(28)18-9-10-22(30-4)23(13-18)31-12-6-11-29-3/h9-10,13,17,19-21,25-26H,5-8,11-12,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyZAFIBOYSLAJJSG-CTNGQTDRSA-N
XLogP2.69
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143248806
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 11851632
N-[[4-[[cyclopropanecarbonyl(methyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616994
N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 90744329
N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68617250
N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616745
N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272190
N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68617008
2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 59512286
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 90933749
N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272160

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59272068) is N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NC2CCC2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is ZAFIBOYSLAJJSG-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-17(2)27(16-19-14-25-15-21(19)26-20-7-5-8-20)24(28)18-9-10-22(30-4)23(13-18)31-12-6-11-29-3/h9-10,13,17,19-21,25-26H,5-8,11-12,14-16H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 433.59 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).