N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

C39H48ClN3O4 — CID 174806082

IUPACN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1.CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O3.C18H22ClNO/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;2-11,16H,12-15H2,1H3/t18-,20+,21+;/m1./s1
InChIKeyZVAYXHBXUFPYSW-YAFGAGFVSA-N
MW658.28 g/mol
LogP7.15
Rot. Bonds10

About N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (PubChem CID 174806082) has the molecular formula C39H48ClN3O4 and a molecular weight of 658.28 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID174806082
Molecular FormulaC39H48ClN3O4
Molecular Weight658.28 g/mol
Exact Mass657.33
IUPAC NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1.CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O3.C18H22ClNO/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;2-11,16H,12-15H2,1H3/t18-,20+,21+;/m1./s1
InChIKeyZVAYXHBXUFPYSW-YAFGAGFVSA-N
XLogP7.15
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.28
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate with MolForge

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Related Compounds

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CID 21589066
methyl (15R,17S,19S)-15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate
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methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (CID 174806082) is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is CC(COc1ccccc1)N(CCCl)Cc1ccccc1.CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The InChIKey is ZVAYXHBXUFPYSW-YAFGAGFVSA-N. The full InChI is InChI=1S/C21H26N2O3.C18H22ClNO/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;2-11,16H,12-15H2,1H3/t18-,20+,21+;/m1./s1.
What are the key properties of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate has a molecular weight of 658.28 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 174806082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).