4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide

C31H49N3O6 — CID 143248726

IUPAC4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide
SMILESCCC(OC)c1ccccc1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=CNC1CCNC1
InChIInChI=1S/C16H25NO4.C10H14O.C5H10N2O/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-3-10(11-2)9-7-5-4-6-8-9;8-4-7-5-1-2-6-3-5/h7-8,11-12H,6,9-10H2,1-5H3;4-8,10H,3H2,1-2H3;4-6H,1-3H2,(H,7,8)
InChIKeyFHCPODVTAPZPPR-UHFFFAOYSA-N
MW559.75 g/mol
LogP4.47
Rot. Bonds13

About 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide

4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide (PubChem CID 143248726) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide
PubChem CID143248726
Molecular FormulaC31H49N3O6
Molecular Weight559.75 g/mol
Exact Mass559.36
IUPAC Name4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide
SMILESCCC(OC)c1ccccc1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=CNC1CCNC1
InChIInChI=1S/C16H25NO4.C10H14O.C5H10N2O/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-3-10(11-2)9-7-5-4-6-8-9;8-4-7-5-1-2-6-3-5/h7-8,11-12H,6,9-10H2,1-5H3;4-8,10H,3H2,1-2H3;4-6H,1-3H2,(H,7,8)
InChIKeyFHCPODVTAPZPPR-UHFFFAOYSA-N
XLogP4.47
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143248641
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine
CID 143248485
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
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
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine
CID 143294798
N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272020
4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68618759
N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate
CID 59512245
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide?
The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide (CID 143248726) is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide?
The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide is CCC(OC)c1ccccc1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.O=CNC1CCNC1.
What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide?
The InChIKey is FHCPODVTAPZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.C10H14O.C5H10N2O/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-3-10(11-2)9-7-5-4-6-8-9;8-4-7-5-1-2-6-3-5/h7-8,11-12H,6,9-10H2,1-5H3;4-8,10H,3H2,1-2H3;4-6H,1-3H2,(H,7,8).
What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide?
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide has a molecular weight of 559.75 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide is sourced from PubChem (CID 143248726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).