(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid

C14H18ClNO4 — CID 87476369

IUPAC(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(CCCCC(=O)Cl)C(=O)O)cc1
InChIInChI=1S/C14H18ClNO4/c1-20-12-7-5-11(6-8-12)10-16(14(18)19)9-3-2-4-13(15)17/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyUVXOEUIOOKKNFU-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.11
Rot. Bonds8

About (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid

(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid (PubChem CID 87476369) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid
PubChem CID87476369
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(CCCCC(=O)Cl)C(=O)O)cc1
InChIInChI=1S/C14H18ClNO4/c1-20-12-7-5-11(6-8-12)10-16(14(18)19)9-3-2-4-13(15)17/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyUVXOEUIOOKKNFU-UHFFFAOYSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)pentanoyl chloride
CID 21497235
N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
N-ethyl-N-[(4-methoxyphenyl)methyl]-4-(methylamino)butanamide
CID 54872486
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-butyl-N-methylpropanamide
CID 113119927
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N,N-dipropylacetamide
CID 113163098
5-(4-methoxyphenyl)pentanamide
CID 134389506
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426

Frequently Asked Questions

What is the IUPAC name of (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid?
The IUPAC name of (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid (CID 87476369) is (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid?
The canonical SMILES for (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid is COc1ccc(CN(CCCCC(=O)Cl)C(=O)O)cc1.
What is the InChIKey of (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid?
The InChIKey is UVXOEUIOOKKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-20-12-7-5-11(6-8-12)10-16(14(18)19)9-3-2-4-13(15)17/h5-8H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid?
(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid has a molecular weight of 299.75 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 87476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).