(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile

C18H25N3O2 — CID 126436648

IUPAC(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)c(OCCCN)c1
InChIInChI=1S/C18H25N3O2/c1-14-5-6-15(16(11-14)23-10-4-8-19)17(22)21-9-3-7-18(2,12-20)13-21/h5-6,11H,3-4,7-10,13,19H2,1-2H3/t18-/m1/s1
InChIKeyOIXMJQWWKGYXNB-GOSISDBHSA-N
MW315.42 g/mol
LogP2.49
Rot. Bonds5

About (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile

(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile (PubChem CID 126436648) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile
PubChem CID126436648
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)c(OCCCN)c1
InChIInChI=1S/C18H25N3O2/c1-14-5-6-15(16(11-14)23-10-4-8-19)17(22)21-9-3-7-18(2,12-20)13-21/h5-6,11H,3-4,7-10,13,19H2,1-2H3/t18-/m1/s1
InChIKeyOIXMJQWWKGYXNB-GOSISDBHSA-N
XLogP2.49
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.49
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

acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 154906698
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
CID 118789675
2-(3-aminopropoxy)-N-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-4-methylbenzamide
CID 126442911
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
CID 97142502
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
2-(2-aminoethoxy)-4-methylbenzamide
CID 62349382
1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
CID 86286780
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
1-(4-chloro-2-ethoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 128988899
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile (CID 126436648) is (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile is Cc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)c(OCCCN)c1.
What is the InChIKey of (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is OIXMJQWWKGYXNB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14-5-6-15(16(11-14)23-10-4-8-19)17(22)21-9-3-7-18(2,12-20)13-21/h5-6,11H,3-4,7-10,13,19H2,1-2H3/t18-/m1/s1.
What are the key properties of (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile?
(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 126436648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).