N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide

C23H26Cl3NO2 — CID 53376415

IUPACN-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide
SMILESC=C[C@@H]([C@H](CC)COCc1ccccc1)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3NO2/c1-3-20(17-29-16-19-13-9-6-10-14-19)21(4-2)27(22(28)23(24,25)26)15-18-11-7-5-8-12-18/h4-14,20-21H,2-3,15-17H2,1H3/t20-,21+/m1/s1
InChIKeyLQPHDYVYUPTNPQ-RTWAWAEBSA-N
MW454.83 g/mol
LogP6.18
Rot. Bonds10

About N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide

N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide (PubChem CID 53376415) has the molecular formula C23H26Cl3NO2 and a molecular weight of 454.83 g/mol. Its IUPAC name is N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide
PubChem CID53376415
Molecular FormulaC23H26Cl3NO2
Molecular Weight454.83 g/mol
Exact Mass453.10
IUPAC NameN-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide
SMILESC=C[C@@H]([C@H](CC)COCc1ccccc1)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3NO2/c1-3-20(17-29-16-19-13-9-6-10-14-19)21(4-2)27(22(28)23(24,25)26)15-18-11-7-5-8-12-18/h4-14,20-21H,2-3,15-17H2,1H3/t20-,21+/m1/s1
InChIKeyLQPHDYVYUPTNPQ-RTWAWAEBSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
CID 44607944
N-benzyl-N-(4-methylhex-1-en-3-yl)hydroxylamine
CID 10059288
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
2-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
methyl (2R,3R)-2-ethyl-4-methyl-3-(phenylmethoxymethyl)pent-4-enoate
CID 10492730
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028
(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid
CID 138533862

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide?
The IUPAC name of N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide (CID 53376415) is N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide?
The canonical SMILES for N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide is C=C[C@@H]([C@H](CC)COCc1ccccc1)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide?
The InChIKey is LQPHDYVYUPTNPQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26Cl3NO2/c1-3-20(17-29-16-19-13-9-6-10-14-19)21(4-2)27(22(28)23(24,25)26)15-18-11-7-5-8-12-18/h4-14,20-21H,2-3,15-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide?
N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide has a molecular weight of 454.83 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trichloro-N-[(3S,4S)-4-(phenylmethoxymethyl)hex-1-en-3-yl]acetamide is sourced from PubChem (CID 53376415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).