N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride

About N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride

N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 68662009) has the molecular formula C26H44ClN3O5 and a molecular weight of 514.11 g/mol. Its IUPAC name is N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name	N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
PubChem CID	68662009
Molecular Formula	C26H44ClN3O5
Molecular Weight	514.11 g/mol
Exact Mass	513.30
IUPAC Name	N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
SMILES	CCCCNC(=O)C[C@@H]1CC[C@@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CN1.Cl
InChI	InChI=1S/C26H43N3O5.ClH/c1-6-7-13-27-25(30)17-21-10-11-22(18-28-21)29(19(2)3)26(31)20-9-12-23(33-5)24(16-20)34-15-8-14-32-4;/h9,12,16,19,21-22,28H,6-8,10-11,13-15,17-18H2,1-5H3,(H,27,30);1H/t21-,22+;/m0./s1
InChIKey	IRGTVBIWYMOARV-UMIAIAFLSA-N
XLogP	3.81
TPSA	89.13 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The IUPAC name of N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride (CID 68662009) is N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride.

What is the SMILES notation for N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The canonical SMILES for N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride is CCCCNC(=O)C[C@@H]1CC[C@@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CN1.Cl.

What is the InChIKey of N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The InChIKey is IRGTVBIWYMOARV-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H43N3O5.ClH/c1-6-7-13-27-25(30)17-21-10-11-22(18-28-21)29(19(2)3)26(31)20-9-12-23(33-5)24(16-20)34-15-8-14-32-4;/h9,12,16,19,21-22,28H,6-8,10-11,13-15,17-18H2,1-5H3,(H,27,30);1H/t21-,22+;/m0./s1.

What are the key properties of N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 68662009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).