(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide

C27H39N5O — CID 53385476

IUPAC(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@@H](C)C3)c(C)c2)[C@@H](C)C1
InChIInChI=1S/C27H39N5O/c1-5-28-27(33)31-15-16-32(23(4)19-31)25-11-12-26(21(2)17-25)30-14-13-29(22(3)18-30)20-24-9-7-6-8-10-24/h6-12,17,22-23H,5,13-16,18-20H2,1-4H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyIGBTXVZABYDLIC-GOTSBHOMSA-N
MW449.64 g/mol
LogP3.95
Rot. Bonds5

About (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide

(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide (PubChem CID 53385476) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
PubChem CID53385476
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@@H](C)C3)c(C)c2)[C@@H](C)C1
InChIInChI=1S/C27H39N5O/c1-5-28-27(33)31-15-16-32(23(4)19-31)25-11-12-26(21(2)17-25)30-14-13-29(22(3)18-30)20-24-9-7-6-8-10-24/h6-12,17,22-23H,5,13-16,18-20H2,1-4H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyIGBTXVZABYDLIC-GOTSBHOMSA-N
XLogP3.95
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide (CID 53385476) is (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@@H](C)C3)c(C)c2)[C@@H](C)C1.
What is the InChIKey of (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide?
The InChIKey is IGBTXVZABYDLIC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O/c1-5-28-27(33)31-15-16-32(23(4)19-31)25-11-12-26(21(2)17-25)30-14-13-29(22(3)18-30)20-24-9-7-6-8-10-24/h6-12,17,22-23H,5,13-16,18-20H2,1-4H3,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide?
(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 53385476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).