(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

C18H31N3O+2 — CID 9348668

IUPAC(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1
InChIInChI=1S/C18H29N3O/c1-14(2)19-18(22)16(4)21-11-9-20(10-12-21)13-17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,19,22)/p+2/t16-/m1/s1
InChIKeyIXGHCLYRNGKYKB-MRXNPFEDSA-P
MW305.47 g/mol
LogP-0.81
Rot. Bonds5

About (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (PubChem CID 9348668) has the molecular formula C18H31N3O+2 and a molecular weight of 305.47 g/mol. Its IUPAC name is (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
PubChem CID9348668
Molecular FormulaC18H31N3O+2
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1
InChIInChI=1S/C18H29N3O/c1-14(2)19-18(22)16(4)21-11-9-20(10-12-21)13-17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,19,22)/p+2/t16-/m1/s1
InChIKeyIXGHCLYRNGKYKB-MRXNPFEDSA-P
XLogP-0.81
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8596463
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348840
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257283
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596471
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (CID 9348668) is (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is Cc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1.
What is the InChIKey of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is IXGHCLYRNGKYKB-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H29N3O/c1-14(2)19-18(22)16(4)21-11-9-20(10-12-21)13-17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,19,22)/p+2/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 305.47 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).