3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline

C27H29ClN6O2 — CID 66538845

IUPAC3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C27H29ClN6O2/c1-2-35-26-17-20(19-29-21-12-13-24(23(28)18-21)33-15-7-4-8-16-33)11-14-25(26)36-27-30-31-32-34(27)22-9-5-3-6-10-22/h3,5-6,9-14,17-18,29H,2,4,7-8,15-16,19H2,1H3
InChIKeyPYCJLVRPIQLWBZ-UHFFFAOYSA-N
MW505.02 g/mol
LogP6.11
Rot. Bonds9

About 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline

3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline (PubChem CID 66538845) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
PubChem CID66538845
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C27H29ClN6O2/c1-2-35-26-17-20(19-29-21-12-13-24(23(28)18-21)33-15-7-4-8-16-33)11-14-25(26)36-27-30-31-32-34(27)22-9-5-3-6-10-22/h3,5-6,9-14,17-18,29H,2,4,7-8,15-16,19H2,1H3
InChIKeyPYCJLVRPIQLWBZ-UHFFFAOYSA-N
XLogP6.11
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538781
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3,4-dimethylaniline
CID 66539046
N-[(2-chlorophenyl)methyl]-1-[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206323
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-2-amine
CID 17206343
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17151701
2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538787
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid
CID 66538853
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
CID 66525660
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
CID 17214885
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The IUPAC name of 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline (CID 66538845) is 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline.
What is the SMILES notation for 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The canonical SMILES for 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline is CCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The InChIKey is PYCJLVRPIQLWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-2-35-26-17-20(19-29-21-12-13-24(23(28)18-21)33-15-7-4-8-16-33)11-14-25(26)36-27-30-31-32-34(27)22-9-5-3-6-10-22/h3,5-6,9-14,17-18,29H,2,4,7-8,15-16,19H2,1H3.
What are the key properties of 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline has a molecular weight of 505.02 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline is sourced from PubChem (CID 66538845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).