N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene

C25H36ClNO3 — CID 178062532

IUPACN-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene
SMILESCOc1cc(CCCCl)ccc1CCOCCNC=O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22ClNO3.C10H14/c1-19-15-11-13(3-2-7-16)4-5-14(15)6-9-20-10-8-17-12-18;1-8(2)10-6-4-9(3)5-7-10/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18);4-8H,1-3H3
InChIKeyYPZXMFAEIQLUGG-UHFFFAOYSA-N
MW434.02 g/mol
LogP5.29
Rot. Bonds12

About N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene

N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene (PubChem CID 178062532) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound NameN-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene
PubChem CID178062532
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC NameN-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene
SMILESCOc1cc(CCCCl)ccc1CCOCCNC=O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22ClNO3.C10H14/c1-19-15-11-13(3-2-7-16)4-5-14(15)6-9-20-10-8-17-12-18;1-8(2)10-6-4-9(3)5-7-10/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18);4-8H,1-3H3
InChIKeyYPZXMFAEIQLUGG-UHFFFAOYSA-N
XLogP5.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]-4-propan-2-ylbenzamide
CID 178062536
tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate
CID 170395824
2-methoxy-N-[2-[2-(4-propan-2-ylphenyl)ethoxy]ethyl]ethanamine
CID 65304490
2-(2-chloroethoxy)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 65023956
1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 159659328
N-[2-(4-bromo-3-methoxyphenyl)ethyl]formamide
CID 87434130
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
ethane;N-ethylformamide;1-methyl-4-propan-2-ylbenzene
CID 143709608
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
N-[2-[2-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethoxy]ethoxy]ethyl]formamide
CID 142403236
4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide
CID 170597223
1-(3-chloropropyl)-4-methylbenzene
CID 12932085

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene (CID 178062532) is N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene is COc1cc(CCCCl)ccc1CCOCCNC=O.Cc1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene?
The InChIKey is YPZXMFAEIQLUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3.C10H14/c1-19-15-11-13(3-2-7-16)4-5-14(15)6-9-20-10-8-17-12-18;1-8(2)10-6-4-9(3)5-7-10/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18);4-8H,1-3H3.
What are the key properties of N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene?
N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene has a molecular weight of 434.02 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 178062532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).