[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid

C25H32ClN3O4 — CID 68862110

IUPAC[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid
SMILESNCCCCN1CCN(c2cccc(CO)c2)CC1.O=C(O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C15H25N3O.C10H7ClO3/c16-6-1-2-7-17-8-10-18(11-9-17)15-5-3-4-14(12-15)13-19;11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h3-5,12,19H,1-2,6-11,13,16H2;1-4H,5H2,(H,12,13)
InChIKeyHREWGWBGUYZLMM-UHFFFAOYSA-N
MW474.00 g/mol
LogP3.24
Rot. Bonds7

About [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid

[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid (PubChem CID 68862110) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid
PubChem CID68862110
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid
SMILESNCCCCN1CCN(c2cccc(CO)c2)CC1.O=C(O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C15H25N3O.C10H7ClO3/c16-6-1-2-7-17-8-10-18(11-9-17)15-5-3-4-14(12-15)13-19;11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h3-5,12,19H,1-2,6-11,13,16H2;1-4H,5H2,(H,12,13)
InChIKeyHREWGWBGUYZLMM-UHFFFAOYSA-N
XLogP3.24
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
CID 172690644
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 68863998
4-[2-[4-[3-(hydroxymethyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141198646
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
6-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-2H-chromene-3-carboxamide
CID 55441969
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
CID 10739734
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid?
The IUPAC name of [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid (CID 68862110) is [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid?
The canonical SMILES for [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid is NCCCCN1CCN(c2cccc(CO)c2)CC1.O=C(O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid?
The InChIKey is HREWGWBGUYZLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.C10H7ClO3/c16-6-1-2-7-17-8-10-18(11-9-17)15-5-3-4-14(12-15)13-19;11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h3-5,12,19H,1-2,6-11,13,16H2;1-4H,5H2,(H,12,13).
What are the key properties of [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid?
[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid has a molecular weight of 474.00 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 68862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).