(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide

C34H44N4O3Si — CID 140780250

IUPAC(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide
SMILESC[C@@H](C(OCc1ccccc1)C(=O)Nc1cnn(COCC[Si](C)(C)C)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H44N4O3Si/c1-28(37(23-29-14-8-5-9-15-29)24-30-16-10-6-11-17-30)33(41-26-31-18-12-7-13-19-31)34(39)36-32-22-35-38(25-32)27-40-20-21-42(2,3)4/h5-19,22,25,28,33H,20-21,23-24,26-27H2,1-4H3,(H,36,39)/t28-,33?/m0/s1
InChIKeyUEQIULWHEAWXDR-YCIOTGQKSA-N
MW584.84 g/mol
LogP6.81
Rot. Bonds16

About (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide

(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide (PubChem CID 140780250) has the molecular formula C34H44N4O3Si and a molecular weight of 584.84 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide
PubChem CID140780250
Molecular FormulaC34H44N4O3Si
Molecular Weight584.84 g/mol
Exact Mass584.32
IUPAC Name(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide
SMILESC[C@@H](C(OCc1ccccc1)C(=O)Nc1cnn(COCC[Si](C)(C)C)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H44N4O3Si/c1-28(37(23-29-14-8-5-9-15-29)24-30-16-10-6-11-17-30)33(41-26-31-18-12-7-13-19-31)34(39)36-32-22-35-38(25-32)27-40-20-21-42(2,3)4/h5-19,22,25,28,33H,20-21,23-24,26-27H2,1-4H3,(H,36,39)/t28-,33?/m0/s1
InChIKeyUEQIULWHEAWXDR-YCIOTGQKSA-N
XLogP6.81
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
CID 60934374
2-amino-N-(1-benzylpyrazol-4-yl)-3-methoxypropanamide
CID 81083334
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
N-(1-benzylpyrazol-4-yl)-2-(propan-2-ylamino)acetamide
CID 60945148
N-(1-ethylpyrazol-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107022931
N-(1-benzylpyrazol-4-yl)-2-(butan-2-ylamino)acetamide
CID 60945282
2-(4-chloropyrazol-1-yl)-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]propanamide
CID 19538631
3-(1-ethylpyrazol-4-yl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079454
2-amino-N-(1-ethylpyrazol-4-yl)-3-phenylpropanamide;hydrochloride
CID 119292189
2-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340469
2-(aminomethyl)-N-(1-benzylpyrazol-4-yl)pentanamide
CID 65229818

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide?
The IUPAC name of (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide (CID 140780250) is (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide.
What is the SMILES notation for (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide?
The canonical SMILES for (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide is C[C@@H](C(OCc1ccccc1)C(=O)Nc1cnn(COCC[Si](C)(C)C)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide?
The InChIKey is UEQIULWHEAWXDR-YCIOTGQKSA-N. The full InChI is InChI=1S/C34H44N4O3Si/c1-28(37(23-29-14-8-5-9-15-29)24-30-16-10-6-11-17-30)33(41-26-31-18-12-7-13-19-31)34(39)36-32-22-35-38(25-32)27-40-20-21-42(2,3)4/h5-19,22,25,28,33H,20-21,23-24,26-27H2,1-4H3,(H,36,39)/t28-,33?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide?
(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide has a molecular weight of 584.84 g/mol, XLogP of 6.81, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 140780250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).