1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea

C22H48N6O — CID 139459336

IUPAC1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea
SMILESCC(CNC(C)(C)C)CC(CC(C)NC(=O)NC(C)C)C(C)/N=C(\N)NC(C)C
InChIInChI=1S/C22H48N6O/c1-14(2)25-20(23)28-18(7)19(11-16(5)13-24-22(8,9)10)12-17(6)27-21(29)26-15(3)4/h14-19,24H,11-13H2,1-10H3,(H3,23,25,28)(H2,26,27,29)
InChIKeyHZNOCXMNUGSIRL-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.20
Rot. Bonds11

About 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea

1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea (PubChem CID 139459336) has the molecular formula C22H48N6O and a molecular weight of 412.67 g/mol. Its IUPAC name is 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea
PubChem CID139459336
Molecular FormulaC22H48N6O
Molecular Weight412.67 g/mol
Exact Mass412.39
IUPAC Name1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea
SMILESCC(CNC(C)(C)C)CC(CC(C)NC(=O)NC(C)C)C(C)/N=C(\N)NC(C)C
InChIInChI=1S/C22H48N6O/c1-14(2)25-20(23)28-18(7)19(11-16(5)13-24-22(8,9)10)12-17(6)27-21(29)26-15(3)4/h14-19,24H,11-13H2,1-10H3,(H3,23,25,28)(H2,26,27,29)
InChIKeyHZNOCXMNUGSIRL-UHFFFAOYSA-N
XLogP3.20
TPSA103.57 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
CID 159966773
3-[[amino-(tert-butylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043478
1,3-bis(4-aminopentan-2-yl)urea
CID 20820352
1-[(2S)-1-hydroxypropan-2-yl]-3-propan-2-ylurea
CID 79023677
(6-azaniumyl-4-methylheptan-2-yl)azanium;4-azaniumylpentan-2-ylazanium;4-(4-azaniumylpentan-2-ylcarbamoylamino)pentan-2-ylazanium
CID 91306148
1-propan-2-yl-3-(2,3,3-trimethylbutyl)urea
CID 115629659
ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
CID 62362250
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-ethylpropanamide
CID 62364023
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
2-(tert-butylamino)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 107218468
(2R)-2-[[(2R)-2,4-dimethylpentyl]amino]-2-methylbutanamide
CID 124873038
1-(2-amino-2-methylpropyl)-3-propan-2-ylurea
CID 115303393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea (CID 139459336) is 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea is CC(CNC(C)(C)C)CC(CC(C)NC(=O)NC(C)C)C(C)/N=C(\N)NC(C)C.
What is the InChIKey of 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea?
The InChIKey is HZNOCXMNUGSIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N6O/c1-14(2)25-20(23)28-18(7)19(11-16(5)13-24-22(8,9)10)12-17(6)27-21(29)26-15(3)4/h14-19,24H,11-13H2,1-10H3,(H3,23,25,28)(H2,26,27,29).
What are the key properties of 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea?
1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea has a molecular weight of 412.67 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 139459336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).