2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide

C19H28Cl2N2O4 — CID 18890159

IUPAC2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
SMILESCCCCCCCOc1cc(C(NC(=O)CCl)NC(=O)CCl)ccc1OC
InChIInChI=1S/C19H28Cl2N2O4/c1-3-4-5-6-7-10-27-16-11-14(8-9-15(16)26-2)19(22-17(24)12-20)23-18(25)13-21/h8-9,11,19H,3-7,10,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKOUYHLPPNXZVOO-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.75
Rot. Bonds13

About 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide

2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide (PubChem CID 18890159) has the molecular formula C19H28Cl2N2O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
PubChem CID18890159
Molecular FormulaC19H28Cl2N2O4
Molecular Weight419.35 g/mol
Exact Mass418.14
IUPAC Name2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
SMILESCCCCCCCOc1cc(C(NC(=O)CCl)NC(=O)CCl)ccc1OC
InChIInChI=1S/C19H28Cl2N2O4/c1-3-4-5-6-7-10-27-16-11-14(8-9-15(16)26-2)19(22-17(24)12-20)23-18(25)13-21/h8-9,11,19H,3-7,10,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKOUYHLPPNXZVOO-UHFFFAOYSA-N
XLogP3.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
N-[(3-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide (CID 18890159) is 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide is CCCCCCCOc1cc(C(NC(=O)CCl)NC(=O)CCl)ccc1OC.
What is the InChIKey of 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide?
The InChIKey is KOUYHLPPNXZVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O4/c1-3-4-5-6-7-10-27-16-11-14(8-9-15(16)26-2)19(22-17(24)12-20)23-18(25)13-21/h8-9,11,19H,3-7,10,12-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide?
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide has a molecular weight of 419.35 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18890159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).