1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol

C27H34ClN3O2 — CID 59477169

IUPAC1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(C(CC)N4CCCC4)cc3)CC2)cc1Cl
InChIInChI=1S/C27H34ClN3O2/c1-3-26(31-15-4-5-16-31)21-6-9-23(10-7-21)33-19-14-27(32)12-17-30(18-13-27)22-8-11-25(29-2)24(28)20-22/h6-11,20,26,32H,3-5,12-19H2,1H3
InChIKeyDUGVDJXIJAQALY-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.24
Rot. Bonds8

About 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol

1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol (PubChem CID 59477169) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol
PubChem CID59477169
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(C(CC)N4CCCC4)cc3)CC2)cc1Cl
InChIInChI=1S/C27H34ClN3O2/c1-3-26(31-15-4-5-16-31)21-6-9-23(10-7-21)33-19-14-27(32)12-17-30(18-13-27)22-8-11-25(29-2)24(28)20-22/h6-11,20,26,32H,3-5,12-19H2,1H3
InChIKeyDUGVDJXIJAQALY-UHFFFAOYSA-N
XLogP6.24
TPSA40.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296412
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 40985997
1-[(1R)-1-phenylpropyl]azepane
CID 97315480
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]butanamide
CID 112503869
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-ol
CID 78933445
1-[1-(4-methoxyphenyl)propyl]-4-methylpiperidine-4-carboxylic acid
CID 65065150
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine
CID 92967700
2-(3-propoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 62497316
1-(4-propan-2-ylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577674

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol (CID 59477169) is 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol is [C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(C(CC)N4CCCC4)cc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol?
The InChIKey is DUGVDJXIJAQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-3-26(31-15-4-5-16-31)21-6-9-23(10-7-21)33-19-14-27(32)12-17-30(18-13-27)22-8-11-25(29-2)24(28)20-22/h6-11,20,26,32H,3-5,12-19H2,1H3.
What are the key properties of 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol?
1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol has a molecular weight of 468.04 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 59477169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).