1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea

C26H30N6O2 — CID 25184147

IUPAC1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1Cc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-2-27-26(34)29-24-21(15-19-9-5-3-6-10-19)17-23(30-31-24)25(33)32-14-13-28-22(18-32)16-20-11-7-4-8-12-20/h3-12,17,22,28H,2,13-16,18H2,1H3,(H2,27,29,31,34)/t22-/m0/s1
InChIKeyJQFLICHWIAACFJ-QFIPXVFZSA-N
MW458.57 g/mol
LogP2.87
Rot. Bonds7

About 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea

1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea (PubChem CID 25184147) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea
PubChem CID25184147
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1Cc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-2-27-26(34)29-24-21(15-19-9-5-3-6-10-19)17-23(30-31-24)25(33)32-14-13-28-22(18-32)16-20-11-7-4-8-12-20/h3-12,17,22,28H,2,13-16,18H2,1H3,(H2,27,29,31,34)/t22-/m0/s1
InChIKeyJQFLICHWIAACFJ-QFIPXVFZSA-N
XLogP2.87
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea
CID 25184198
1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid
CID 25184144
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
1-(3-benzylpiperazin-1-yl)butane-1,3-dione
CID 110477448
1-(3-benzylpiperazin-1-yl)butan-1-one
CID 82244330
(3-benzylpiperazin-1-yl)-(1H-imidazo[4,5-b]pyridin-7-yl)methanone
CID 167894941
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
2-amino-1-(3-benzylpiperazin-1-yl)propan-1-one
CID 110478917
1-(3-benzylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 82246230
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
(3-benzylpiperazin-1-yl)-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 166362581

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea?
The IUPAC name of 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea (CID 25184147) is 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea is CCNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1Cc1ccccc1.
What is the InChIKey of 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea?
The InChIKey is JQFLICHWIAACFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-2-27-26(34)29-24-21(15-19-9-5-3-6-10-19)17-23(30-31-24)25(33)32-14-13-28-22(18-32)16-20-11-7-4-8-12-20/h3-12,17,22,28H,2,13-16,18H2,1H3,(H2,27,29,31,34)/t22-/m0/s1.
What are the key properties of 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea?
1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea has a molecular weight of 458.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-6-[(3S)-3-benzylpiperazine-1-carbonyl]pyridazin-3-yl]-3-ethylurea is sourced from PubChem (CID 25184147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).