(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride

C16H24ClN5O4 — CID 87359152

IUPAC(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCNCc1ccc(CN2CCC(C(=O)ON(C(N)=O)C(N)=O)C2)cc1.Cl
InChIInChI=1S/C16H23N5O4.ClH/c1-19-8-11-2-4-12(5-3-11)9-20-7-6-13(10-20)14(22)25-21(15(17)23)16(18)24;/h2-5,13,19H,6-10H2,1H3,(H2,17,23)(H2,18,24);1H
InChIKeySUSUECVVBQZWND-UHFFFAOYSA-N
MW385.85 g/mol
LogP0.57
Rot. Bonds5

About (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride

(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 87359152) has the molecular formula C16H24ClN5O4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride
PubChem CID87359152
Molecular FormulaC16H24ClN5O4
Molecular Weight385.85 g/mol
Exact Mass385.15
IUPAC Name(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCNCc1ccc(CN2CCC(C(=O)ON(C(N)=O)C(N)=O)C2)cc1.Cl
InChIInChI=1S/C16H23N5O4.ClH/c1-19-8-11-2-4-12(5-3-11)9-20-7-6-13(10-20)14(22)25-21(15(17)23)16(18)24;/h2-5,13,19H,6-10H2,1H3,(H2,17,23)(H2,18,24);1H
InChIKeySUSUECVVBQZWND-UHFFFAOYSA-N
XLogP0.57
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 67217657
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119922608
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754

Frequently Asked Questions

What is the IUPAC name of (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride (CID 87359152) is (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride is CNCc1ccc(CN2CCC(C(=O)ON(C(N)=O)C(N)=O)C2)cc1.Cl.
What is the InChIKey of (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is SUSUECVVBQZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4.ClH/c1-19-8-11-2-4-12(5-3-11)9-20-7-6-13(10-20)14(22)25-21(15(17)23)16(18)24;/h2-5,13,19H,6-10H2,1H3,(H2,17,23)(H2,18,24);1H.
What are the key properties of (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride?
(dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 385.85 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (dicarbamoylamino) 1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 87359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).