ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid

C21H27N5O4 — CID 136606938

IUPACethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30)
InChIKeyHPQYCWWKUDYFQN-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.95
Rot. Bonds7

About ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid

ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid (PubChem CID 136606938) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
PubChem CID136606938
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30)
InChIKeyHPQYCWWKUDYFQN-UHFFFAOYSA-N
XLogP2.95
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The IUPAC name of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid (CID 136606938) is ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid.
What is the SMILES notation for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The canonical SMILES for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid is CCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1.
What is the InChIKey of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The InChIKey is HPQYCWWKUDYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30).
What are the key properties of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid has a molecular weight of 413.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid is sourced from PubChem (CID 136606938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).