4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide

C19H31N3O2 — CID 72862427

IUPAC4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide
SMILESCC(C)[C@@H]1CN(CCCOc2ccc(C(N)=O)cc2)C[C@H]1N(C)C
InChIInChI=1S/C19H31N3O2/c1-14(2)17-12-22(13-18(17)21(3)4)10-5-11-24-16-8-6-15(7-9-16)19(20)23/h6-9,14,17-18H,5,10-13H2,1-4H3,(H2,20,23)/t17-,18+/m0/s1
InChIKeyKDMAZZWXZYSHFB-ZWKOTPCHSA-N
MW333.48 g/mol
LogP2.07
Rot. Bonds8

About 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide

4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide (PubChem CID 72862427) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide.

Molecular Properties

Compound Name4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide
PubChem CID72862427
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide
SMILESCC(C)[C@@H]1CN(CCCOc2ccc(C(N)=O)cc2)C[C@H]1N(C)C
InChIInChI=1S/C19H31N3O2/c1-14(2)17-12-22(13-18(17)21(3)4)10-5-11-24-16-8-6-15(7-9-16)19(20)23/h6-9,14,17-18H,5,10-13H2,1-4H3,(H2,20,23)/t17-,18+/m0/s1
InChIKeyKDMAZZWXZYSHFB-ZWKOTPCHSA-N
XLogP2.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-[3-[(9aR)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]propoxy]benzamide
CID 124750090
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 86625845
4-[3-[[(2S)-5-methylhexan-2-yl]amino]-3-oxopropoxy]benzamide
CID 95972620
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The IUPAC name of 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide (CID 72862427) is 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide.
What is the SMILES notation for 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The canonical SMILES for 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide is CC(C)[C@@H]1CN(CCCOc2ccc(C(N)=O)cc2)C[C@H]1N(C)C.
What is the InChIKey of 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The InChIKey is KDMAZZWXZYSHFB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(2)17-12-22(13-18(17)21(3)4)10-5-11-24-16-8-6-15(7-9-16)19(20)23/h6-9,14,17-18H,5,10-13H2,1-4H3,(H2,20,23)/t17-,18+/m0/s1.
What are the key properties of 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide?
4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide has a molecular weight of 333.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide is sourced from PubChem (CID 72862427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).