N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide

C17H25N3O — CID 82823652

IUPACN-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C17H25N3O/c1-3-17(21)18-13-7-6-12(2)15(11-13)19-14-8-10-20-9-4-5-16(14)20/h6-7,11,14,16,19H,3-5,8-10H2,1-2H3,(H,18,21)
InChIKeyNYXJLIFALUZLKA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.99
Rot. Bonds4

About N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide

N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide (PubChem CID 82823652) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
PubChem CID82823652
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C17H25N3O/c1-3-17(21)18-13-7-6-12(2)15(11-13)19-14-8-10-20-9-4-5-16(14)20/h6-7,11,14,16,19H,3-5,8-10H2,1-2H3,(H,18,21)
InChIKeyNYXJLIFALUZLKA-UHFFFAOYSA-N
XLogP2.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
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N-[3-[(3-methoxycyclohexyl)amino]-4-methylphenyl]propanamide
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N-[3-[(3-methoxycyclobutyl)amino]-4-methylphenyl]propanamide
CID 104870299
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
CID 62711181
N-[3-[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]amino]-4-methylphenyl]acetamide
CID 99855727
N-[3-[[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]amino]-4-methylphenyl]acetamide
CID 129374009
4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
CID 47041657
N-[3-[(2-bromoacetyl)amino]-4-methylphenyl]propanamide
CID 63680059
(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 131951702
N-[4-methyl-3-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide?
The IUPAC name of N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide (CID 82823652) is N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide.
What is the SMILES notation for N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide?
The canonical SMILES for N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)c(NC2CCN3CCCC23)c1.
What is the InChIKey of N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide?
The InChIKey is NYXJLIFALUZLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-17(21)18-13-7-6-12(2)15(11-13)19-14-8-10-20-9-4-5-16(14)20/h6-7,11,14,16,19H,3-5,8-10H2,1-2H3,(H,18,21).
What are the key properties of N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide?
N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide has a molecular weight of 287.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide is sourced from PubChem (CID 82823652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).