benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide

C28H41N3O6 — CID 143248641

IUPACbenzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=C(NC1CCNC1)OCc1ccccc1
InChIInChI=1S/C16H25NO4.C12H16N2O2/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10/h7-8,11-12H,6,9-10H2,1-5H3;1-5,11,13H,6-9H2,(H,14,15)
InChIKeyRBLYUMIDRQCPLZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.87
Rot. Bonds11

About benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide

benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide (PubChem CID 143248641) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Namebenzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
PubChem CID143248641
Molecular FormulaC28H41N3O6
Molecular Weight515.65 g/mol
Exact Mass515.30
IUPAC Namebenzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=C(NC1CCNC1)OCc1ccccc1
InChIInChI=1S/C16H25NO4.C12H16N2O2/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10/h7-8,11-12H,6,9-10H2,1-5H3;1-5,11,13H,6-9H2,(H,14,15)
InChIKeyRBLYUMIDRQCPLZ-UHFFFAOYSA-N
XLogP3.87
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide
CID 143248726
N,N-dimethyl-1-pyrrolidin-3-ylmethanamine;ethylbenzene;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143294968
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine
CID 143248485
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-(pyrrolidin-3-ylmethyl)benzamide;N-methyl-1-phenylmethanamine
CID 143248741
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
CID 89092969
CID 89092969
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S)-4-phenylmethoxypyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 59272015
N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272020
[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate
CID 91330594
benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate
CID 163755947

Frequently Asked Questions

What is the IUPAC name of benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide (CID 143248641) is benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=C(NC1CCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is RBLYUMIDRQCPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.C12H16N2O2/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10/h7-8,11-12H,6,9-10H2,1-5H3;1-5,11,13H,6-9H2,(H,14,15).
What are the key properties of benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide?
benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 515.65 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 143248641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).