benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid

C21H24N4O6 — CID 19599277

IUPACbenzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid
SMILESN/C(=N\c1cccc(NC(=O)OCc2ccccc2)c1)N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O2.C2H2O4/c20-18(23-11-4-5-12-23)21-16-9-6-10-17(13-16)22-19(24)25-14-15-7-2-1-3-8-15;3-1(4)2(5)6/h1-3,6-10,13H,4-5,11-12,14H2,(H2,20,21)(H,22,24);(H,3,4)(H,5,6)
InChIKeyFRVBSNOVLAZEEN-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.63
Rot. Bonds4

About benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid

benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid (PubChem CID 19599277) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid.

Molecular Properties

Compound Namebenzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid
PubChem CID19599277
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Namebenzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid
SMILESN/C(=N\c1cccc(NC(=O)OCc2ccccc2)c1)N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O2.C2H2O4/c20-18(23-11-4-5-12-23)21-16-9-6-10-17(13-16)22-19(24)25-14-15-7-2-1-3-8-15;3-1(4)2(5)6/h1-3,6-10,13H,4-5,11-12,14H2,(H2,20,21)(H,22,24);(H,3,4)(H,5,6)
InChIKeyFRVBSNOVLAZEEN-UHFFFAOYSA-N
XLogP2.63
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid 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

N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]butanamide
CID 19599246
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
N-[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide;hydrochloride
CID 172751827
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
CID 115339094
[3-(phenylmethoxycarbonylamino)phenyl] N-cyclopropylcarbamate
CID 174753311
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid?
The IUPAC name of benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid (CID 19599277) is benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid.
What is the SMILES notation for benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid?
The canonical SMILES for benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid is N/C(=N\c1cccc(NC(=O)OCc2ccccc2)c1)N1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid?
The InChIKey is FRVBSNOVLAZEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.C2H2O4/c20-18(23-11-4-5-12-23)21-16-9-6-10-17(13-16)22-19(24)25-14-15-7-2-1-3-8-15;3-1(4)2(5)6/h1-3,6-10,13H,4-5,11-12,14H2,(H2,20,21)(H,22,24);(H,3,4)(H,5,6).
What are the key properties of benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid?
benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid has a molecular weight of 428.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]phenyl]carbamate;oxalic acid is sourced from PubChem (CID 19599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).