N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid

C18H31N5O5 — CID 16754020

IUPACN,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)NC(=O)c1ccc(C(=O)O)[nH]1.CCN(CC)CC
InChIInChI=1S/C12H16N4O5.C6H15N/c1-12(2,3)21-11(20)16-10(13)15-8(17)6-4-5-7(14-6)9(18)19;1-4-7(5-2)6-3/h4-5,14H,1-3H3,(H,18,19)(H3,13,15,16,17,20);4-6H2,1-3H3
InChIKeyAKDSUABQHYCUBD-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.04
Rot. Bonds5

About N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid

N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 16754020) has the molecular formula C18H31N5O5 and a molecular weight of 397.48 g/mol. Its IUPAC name is N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID16754020
Molecular FormulaC18H31N5O5
Molecular Weight397.48 g/mol
Exact Mass397.23
IUPAC NameN,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)NC(=O)c1ccc(C(=O)O)[nH]1.CCN(CC)CC
InChIInChI=1S/C12H16N4O5.C6H15N/c1-12(2,3)21-11(20)16-10(13)15-8(17)6-4-5-7(14-6)9(18)19;1-4-7(5-2)6-3/h4-5,14H,1-3H3,(H,18,19)(H3,13,15,16,17,20);4-6H2,1-3H3
InChIKeyAKDSUABQHYCUBD-UHFFFAOYSA-N
XLogP2.04
TPSA150.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
CID 86645781
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
CID 11696385
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
CID 158110377
benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate
CID 54754158
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
CID 141214827
tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate
CID 170452667

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid (CID 16754020) is N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)/N=C(\N)NC(=O)c1ccc(C(=O)O)[nH]1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is AKDSUABQHYCUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5.C6H15N/c1-12(2,3)21-11(20)16-10(13)15-8(17)6-4-5-7(14-6)9(18)19;1-4-7(5-2)6-3/h4-5,14H,1-3H3,(H,18,19)(H3,13,15,16,17,20);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 16754020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).