N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide

C27H29N5O5 — CID 91061760

IUPACN-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1)C1CC1
InChIInChI=1S/C27H29N5O5/c1-2-13-32(20-7-8-20)27(33)19-14-23(36-21-9-3-17(4-10-21)25(28)30-34)16-24(15-19)37-22-11-5-18(6-12-22)26(29)31-35/h3-6,9-12,14-16,20,34-35H,2,7-8,13H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyHGXJGGLQBGMPJM-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.47
Rot. Bonds10

About N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide

N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide (PubChem CID 91061760) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide
PubChem CID91061760
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1)C1CC1
InChIInChI=1S/C27H29N5O5/c1-2-13-32(20-7-8-20)27(33)19-14-23(36-21-9-3-17(4-10-21)25(28)30-34)16-24(15-19)37-22-11-5-18(6-12-22)26(29)31-35/h3-6,9-12,14-16,20,34-35H,2,7-8,13H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyHGXJGGLQBGMPJM-UHFFFAOYSA-N
XLogP4.47
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide
CID 91285588
4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
CID 87574257
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482469
3-chloro-N-cyclopropyl-4-hydroxy-N-propylbenzamide
CID 43270676
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
N'-hydroxy-4-(4-methoxyphenoxy)benzenecarboximidamide
CID 43188223
N-(cyclopropylmethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 54884608
4-(3,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 43621964
N-[2-(dimethylamino)ethyl]-4-(N'-hydroxycarbamimidoyl)-N-propylbenzamide
CID 76929707
4-[2-[cyclopentyl(methyl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299834

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide?
The IUPAC name of N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide (CID 91061760) is N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide.
What is the SMILES notation for N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide?
The canonical SMILES for N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide is CCCN(C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide?
The InChIKey is HGXJGGLQBGMPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-2-13-32(20-7-8-20)27(33)19-14-23(36-21-9-3-17(4-10-21)25(28)30-34)16-24(15-19)37-22-11-5-18(6-12-22)26(29)31-35/h3-6,9-12,14-16,20,34-35H,2,7-8,13H2,1H3,(H2,28,30)(H2,29,31).
What are the key properties of N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide?
N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide has a molecular weight of 503.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide is sourced from PubChem (CID 91061760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).