3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide

C30H44N4O5 — CID 173333916

IUPAC3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide
SMILES[H]/N=C(\NC(=O)NC(C)C)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1
InChIInChI=1S/C30H44N4O5/c1-20(2)32-30(36)33-28(31)23-11-14-25(15-12-23)38-17-9-8-10-18-39-26-16-13-24(19-27(26)37-7)29(35)34(21(3)4)22(5)6/h11-16,19-22H,8-10,17-18H2,1-7H3,(H3,31,32,33,36)
InChIKeyYAZNTKMEEPVCBP-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.62
Rot. Bonds14

About 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide

3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide (PubChem CID 173333916) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide
PubChem CID173333916
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC Name3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide
SMILES[H]/N=C(\NC(=O)NC(C)C)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1
InChIInChI=1S/C30H44N4O5/c1-20(2)32-30(36)33-28(31)23-11-14-25(15-12-23)38-17-9-8-10-18-39-26-16-13-24(19-27(26)37-7)29(35)34(21(3)4)22(5)6/h11-16,19-22H,8-10,17-18H2,1-7H3,(H3,31,32,33,36)
InChIKeyYAZNTKMEEPVCBP-UHFFFAOYSA-N
XLogP5.62
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
CID 152771650
4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
CID 18991708
4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide
CID 173333911
propan-2-yl N-[[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]phenyl]methylideneamino]carbamate
CID 54169069
ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate
CID 18991650
4-[5-(4-carbamimidoylphenoxy)pentoxy]-N,N-diethyl-3-methoxybenzamide
CID 15340521
4-[5-(4-ethylphenoxy)pentoxy]-3-methoxy-N,N-dimethylbenzamide
CID 142639008
[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate
CID 87487540
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87830998
3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide
CID 67744746

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide?
The IUPAC name of 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide (CID 173333916) is 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide.
What is the SMILES notation for 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide?
The canonical SMILES for 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide is [H]/N=C(\NC(=O)NC(C)C)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1.
What is the InChIKey of 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide?
The InChIKey is YAZNTKMEEPVCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-20(2)32-30(36)33-28(31)23-11-14-25(15-12-23)38-17-9-8-10-18-39-26-16-13-24(19-27(26)37-7)29(35)34(21(3)4)22(5)6/h11-16,19-22H,8-10,17-18H2,1-7H3,(H3,31,32,33,36).
What are the key properties of 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide?
3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide has a molecular weight of 540.71 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide is sourced from PubChem (CID 173333916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).