N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide

C16H23N5O2 — CID 123479607

IUPACN-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide
SMILESCCCN(Cc1cc(C(N)=NO)cn1C)C(=O)c1cccn1C
InChIInChI=1S/C16H23N5O2/c1-4-7-21(16(22)14-6-5-8-19(14)2)11-13-9-12(10-20(13)3)15(17)18-23/h5-6,8-10,23H,4,7,11H2,1-3H3,(H2,17,18)
InChIKeyYQFHIVYIPCWPFM-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.51
Rot. Bonds6

About N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide (PubChem CID 123479607) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide
PubChem CID123479607
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide
SMILESCCCN(Cc1cc(C(N)=NO)cn1C)C(=O)c1cccn1C
InChIInChI=1S/C16H23N5O2/c1-4-7-21(16(22)14-6-5-8-19(14)2)11-13-9-12(10-20(13)3)15(17)18-23/h5-6,8-10,23H,4,7,11H2,1-3H3,(H2,17,18)
InChIKeyYQFHIVYIPCWPFM-UHFFFAOYSA-N
XLogP1.51
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 54898758
N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 22343319
N,N-diethyl-1-methylpyrrole-2-carboxamide
CID 60654004
N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
CID 43269064
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-propylbenzamide
CID 42759986
2-methoxy-N-[(1-methylpyrrol-2-yl)methyl]-N-propylacetamide
CID 42759988
N-[2-(dimethylamino)ethyl]-4-(N'-hydroxycarbamimidoyl)-N-propylbenzamide
CID 76929707
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-(1-aminopropan-2-yl)-N,1-dimethylpyrrole-2-carboxamide
CID 82505454
3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 76910215
N-[(1-methylpyrrol-2-yl)methyl]-2-phenylmethoxy-N-propylacetamide
CID 7237066
4-amino-N-(2-hydroxyethyl)-1-methyl-N-propylpyrrole-2-carboxamide
CID 61105245

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide (CID 123479607) is N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide is CCCN(Cc1cc(C(N)=NO)cn1C)C(=O)c1cccn1C.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide?
The InChIKey is YQFHIVYIPCWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-4-7-21(16(22)14-6-5-8-19(14)2)11-13-9-12(10-20(13)3)15(17)18-23/h5-6,8-10,23H,4,7,11H2,1-3H3,(H2,17,18).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrrol-2-yl]methyl]-1-methyl-N-propylpyrrole-2-carboxamide is sourced from PubChem (CID 123479607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).