N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide

C15H17ClN4O3 — CID 19761868

IUPACN-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide
SMILESNC(=O)N(O)CCNC(=O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c16-12-5-3-11(4-6-12)10-19-8-1-2-13(19)14(21)18-7-9-20(23)15(17)22/h1-6,8,23H,7,9-10H2,(H2,17,22)(H,18,21)
InChIKeyNFBDLBMBHDDIGZ-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.69
Rot. Bonds6

About N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide

N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide (PubChem CID 19761868) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide
PubChem CID19761868
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide
SMILESNC(=O)N(O)CCNC(=O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c16-12-5-3-11(4-6-12)10-19-8-1-2-13(19)14(21)18-7-9-20(23)15(17)22/h1-6,8,23H,7,9-10H2,(H2,17,22)(H,18,21)
InChIKeyNFBDLBMBHDDIGZ-UHFFFAOYSA-N
XLogP1.69
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide (CID 19761868) is N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide is NC(=O)N(O)CCNC(=O)c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide?
The InChIKey is NFBDLBMBHDDIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c16-12-5-3-11(4-6-12)10-19-8-1-2-13(19)14(21)18-7-9-20(23)15(17)22/h1-6,8,23H,7,9-10H2,(H2,17,22)(H,18,21).
What are the key properties of N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide?
N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 19761868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).