(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate

C23H41ClN2O3P2 — CID 70987612

IUPAC(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate
SMILESCP(C)CNCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)OP(C)(C)(C)C)C1CC1
InChIInChI=1S/C23H41ClN2O3P2/c1-30(2)17-25-13-7-8-18-11-12-20(24)16-21(18)28-15-14-26-22(19-9-10-19)23(27)29-31(3,4,5)6/h11-12,16,19,22,25-26H,7-10,13-15,17H2,1-6H3/t22-/m0/s1
InChIKeyKQCQBBMKTZPLGT-QFIPXVFZSA-N
MW490.99 g/mol
LogP4.84
Rot. Bonds14

About (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate

(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate (PubChem CID 70987612) has the molecular formula C23H41ClN2O3P2 and a molecular weight of 490.99 g/mol. Its IUPAC name is (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate.

Molecular Properties

Compound Name(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate
PubChem CID70987612
Molecular FormulaC23H41ClN2O3P2
Molecular Weight490.99 g/mol
Exact Mass490.23
IUPAC Name(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate
SMILESCP(C)CNCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)OP(C)(C)(C)C)C1CC1
InChIInChI=1S/C23H41ClN2O3P2/c1-30(2)17-25-13-7-8-18-11-12-20(24)16-21(18)28-15-14-26-22(19-9-10-19)23(27)29-31(3,4,5)6/h11-12,16,19,22,25-26H,7-10,13-15,17H2,1-6H3/t22-/m0/s1
InChIKeyKQCQBBMKTZPLGT-QFIPXVFZSA-N
XLogP4.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide
CID 70985323
4-chloro-2-[2-(propan-2-ylamino)ethoxy]benzamide
CID 63083330
2-[[2-[2-[2-(3-aminopropyl)-5-fluorophenoxy]ethylamino]-2-cyclopropylacetyl]-methylamino]-N-ethylpropanamide
CID 123292467
2-[2-[5-chloro-2-(3-formamidopropyl)phenoxy]ethylamino]-3-ethyl-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 143168843
2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
N-[2-(4-chloro-2-cyclohexylphenoxy)ethyl]propan-2-amine
CID 63517195
1-[2-(5-chloro-2-methylphenoxy)ethyl]-3-cyclohexylurea
CID 70796637
4-chloro-2-[2-(methylamino)ethoxy]benzamide
CID 63082636
N-[[4-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine;ethane
CID 171620367
2-(cyclopropylmethylamino)-N-[3-(2,4-dichlorophenoxy)propyl]acetamide;hydrochloride
CID 119754502
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62697159
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1-cyclopropylethanamine
CID 115893937

Frequently Asked Questions

What is the IUPAC name of (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate?
The IUPAC name of (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate (CID 70987612) is (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate.
What is the SMILES notation for (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate?
The canonical SMILES for (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate is CP(C)CNCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)OP(C)(C)(C)C)C1CC1.
What is the InChIKey of (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate?
The InChIKey is KQCQBBMKTZPLGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H41ClN2O3P2/c1-30(2)17-25-13-7-8-18-11-12-20(24)16-21(18)28-15-14-26-22(19-9-10-19)23(27)29-31(3,4,5)6/h11-12,16,19,22,25-26H,7-10,13-15,17H2,1-6H3/t22-/m0/s1.
What are the key properties of (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate?
(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate has a molecular weight of 490.99 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate is sourced from PubChem (CID 70987612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).