methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate

C21H32N4O6 — CID 154172525

IUPACmethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
SMILESCNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28)
InChIKeyITTVMKULXBQABD-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.42
Rot. Bonds4

About methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate

methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate (PubChem CID 154172525) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
PubChem CID154172525
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Namemethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
SMILESCNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28)
InChIKeyITTVMKULXBQABD-UHFFFAOYSA-N
XLogP3.42
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate 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 N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
methyl 2-(methylamino)-5-nitrosobenzoate
CID 82254168
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 121464118
tert-butyl N-[N'-[[4-[(5-deuterio-2,2-dimethyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175749352
2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
CID 18622060
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The IUPAC name of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate (CID 154172525) is methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate.
What is the SMILES notation for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The canonical SMILES for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate is CNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The InChIKey is ITTVMKULXBQABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28).
What are the key properties of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate is sourced from PubChem (CID 154172525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).