4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide

C27H36N2O3 — CID 58054894

IUPAC4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide
SMILESCCOCCNCc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2
InChIInChI=1S/C27H36N2O3/c1-3-31-15-14-28-18-21-6-7-24-17-25(11-8-23(24)16-21)29(2)27(30)22-9-12-26(13-10-22)32-19-20-4-5-20/h6-7,9-10,12-13,16,20,25,28H,3-5,8,11,14-15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyQMWVTIGTIADHPK-VWLOTQADSA-N
MW436.60 g/mol
LogP4.23
Rot. Bonds11

About 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide

4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide (PubChem CID 58054894) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide
PubChem CID58054894
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide
SMILESCCOCCNCc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2
InChIInChI=1S/C27H36N2O3/c1-3-31-15-14-28-18-21-6-7-24-17-25(11-8-23(24)16-21)29(2)27(30)22-9-12-26(13-10-22)32-19-20-4-5-20/h6-7,9-10,12-13,16,20,25,28H,3-5,8,11,14-15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyQMWVTIGTIADHPK-VWLOTQADSA-N
XLogP4.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide (CID 58054894) is 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide is CCOCCNCc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide?
The InChIKey is QMWVTIGTIADHPK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-3-31-15-14-28-18-21-6-7-24-17-25(11-8-23(24)16-21)29(2)27(30)22-9-12-26(13-10-22)32-19-20-4-5-20/h6-7,9-10,12-13,16,20,25,28H,3-5,8,11,14-15,17-19H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide?
4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 58054894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).