1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

C27H39N5 — CID 129279688

IUPAC1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN1CCN(c2ccc(NCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H39N5/c1-30-17-19-32(20-18-30)25-9-7-23(8-10-25)28-13-16-31-14-11-24(12-15-31)29-27-21-26(27)22-5-3-2-4-6-22/h2-10,24,26-29H,11-21H2,1H3/t26-,27+/m0/s1
InChIKeyVRESGYDFPJSIEE-RRPNLBNLSA-N
MW433.64 g/mol
LogP3.46
Rot. Bonds8

About 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (PubChem CID 129279688) has the molecular formula C27H39N5 and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
PubChem CID129279688
Molecular FormulaC27H39N5
Molecular Weight433.64 g/mol
Exact Mass433.32
IUPAC Name1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN1CCN(c2ccc(NCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H39N5/c1-30-17-19-32(20-18-30)25-9-7-23(8-10-25)28-13-16-31-14-11-24(12-15-31)29-27-21-26(27)22-5-3-2-4-6-22/h2-10,24,26-29H,11-21H2,1H3/t26-,27+/m0/s1
InChIKeyVRESGYDFPJSIEE-RRPNLBNLSA-N
XLogP3.46
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (CID 129279688) is 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is CN1CCN(c2ccc(NCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The InChIKey is VRESGYDFPJSIEE-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H39N5/c1-30-17-19-32(20-18-30)25-9-7-23(8-10-25)28-13-16-31-14-11-24(12-15-31)29-27-21-26(27)22-5-3-2-4-6-22/h2-10,24,26-29H,11-21H2,1H3/t26-,27+/m0/s1.
What are the key properties of 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine has a molecular weight of 433.64 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylpiperazin-1-yl)anilino]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is sourced from PubChem (CID 129279688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).