tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C20H31N5O4 — CID 111043070

IUPACtert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1cccc(C(=O)NCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-12-10-24(11-13-25)18(21)23-9-8-22-17(26)15-6-5-7-16(14-15)28-4/h5-7,14H,8-13H2,1-4H3,(H2,21,23)(H,22,26)
InChIKeyQSBWZYMYTBLQIU-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.29
Rot. Bonds5

About tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111043070) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111043070
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1cccc(C(=O)NCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-12-10-24(11-13-25)18(21)23-9-8-22-17(26)15-6-5-7-16(14-15)28-4/h5-7,14H,8-13H2,1-4H3,(H2,21,23)(H,22,26)
InChIKeyQSBWZYMYTBLQIU-UHFFFAOYSA-N
XLogP1.29
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111058670
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
CID 110961095
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111132767
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111043070) is tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is COc1cccc(C(=O)NCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QSBWZYMYTBLQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-12-10-24(11-13-25)18(21)23-9-8-22-17(26)15-6-5-7-16(14-15)28-4/h5-7,14H,8-13H2,1-4H3,(H2,21,23)(H,22,26).
What are the key properties of tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111043070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).