[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone

C17H30Cl2N4O2 — CID 167323518

IUPAC[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone
SMILESN[C@H](C1CCN(C(=O)N2CCNCC2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H30Cl2N4O2/c18-13-9-12(15(24)10-14(13)19)16(20)11-1-5-22(6-2-11)17(25)23-7-3-21-4-8-23/h11-16,21,24H,1-10,20H2/t12?,13?,14?,15?,16-/m1/s1
InChIKeyNBPJWTVMSMGSGZ-QIWHZVNUSA-N
MW393.36 g/mol
LogP1.04
Rot. Bonds2

About [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone

[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone (PubChem CID 167323518) has the molecular formula C17H30Cl2N4O2 and a molecular weight of 393.36 g/mol. Its IUPAC name is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone
PubChem CID167323518
Molecular FormulaC17H30Cl2N4O2
Molecular Weight393.36 g/mol
Exact Mass392.17
IUPAC Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone
SMILESN[C@H](C1CCN(C(=O)N2CCNCC2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H30Cl2N4O2/c18-13-9-12(15(24)10-14(13)19)16(20)11-1-5-22(6-2-11)17(25)23-7-3-21-4-8-23/h11-16,21,24H,1-10,20H2/t12?,13?,14?,15?,16-/m1/s1
InChIKeyNBPJWTVMSMGSGZ-QIWHZVNUSA-N
XLogP1.04
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone (CID 167323518) is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone is N[C@H](C1CCN(C(=O)N2CCNCC2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone?
The InChIKey is NBPJWTVMSMGSGZ-QIWHZVNUSA-N. The full InChI is InChI=1S/C17H30Cl2N4O2/c18-13-9-12(15(24)10-14(13)19)16(20)11-1-5-22(6-2-11)17(25)23-7-3-21-4-8-23/h11-16,21,24H,1-10,20H2/t12?,13?,14?,15?,16-/m1/s1.
What are the key properties of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone?
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone has a molecular weight of 393.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 167323518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).