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

C21H34N2O5 — CID 11851632

IUPACN-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CO)C(C)C)ccc1OC
InChIInChI=1S/C21H34N2O5/c1-15(2)23(13-17-11-22-12-18(17)14-24)21(25)16-6-7-19(27-4)20(10-16)28-9-5-8-26-3/h6-7,10,15,17-18,22,24H,5,8-9,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyQTILJWWPEXNSCG-ROUUACIJSA-N
MW394.51 g/mol
LogP1.79
Rot. Bonds11

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

N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 11851632) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID11851632
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC NameN-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CO)C(C)C)ccc1OC
InChIInChI=1S/C21H34N2O5/c1-15(2)23(13-17-11-22-12-18(17)14-24)21(25)16-6-7-19(27-4)20(10-16)28-9-5-8-26-3/h6-7,10,15,17-18,22,24H,5,8-9,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyQTILJWWPEXNSCG-ROUUACIJSA-N
XLogP1.79
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.79
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,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
N-[[4-[[cyclopropanecarbonyl(methyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616994
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-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68617008
4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 142760213
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
N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272068
4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59512476
N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59512250
N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 59512323
N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 11852841
N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 90744329

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 11851632) is N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CO)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is QTILJWWPEXNSCG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-15(2)23(13-17-11-22-12-18(17)14-24)21(25)16-6-7-19(27-4)20(10-16)28-9-5-8-26-3/h6-7,10,15,17-18,22,24H,5,8-9,11-14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 394.51 g/mol, XLogP of 1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 11851632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).